| Structure info | |
|---|---|
| Layer group | p2_111 |
| Layer group number | 9 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.237 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Ferroelectric | Yes |
| Band gap (PBE) [eV] | 1.340 |
| Band gap (HSE06) [eV] | 2.421 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 9 |
| Layer group | p2_111 |
| Space group number (bulk in AA-stacking) | 4 |
| Space group (bulk in AA-stacking) | P2_1 |
| Point group | 2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Ag2Se4Cl2 |
| Stoichiometry | ABC2 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 43.587 |
| Thickness [Å] | 3.148 |
| Ag2Cl2Se4 (2AgClSe2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.24 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Ag3Cl3 (3AgCl-1) | -0.44 eV/atom |
| Ag2Cl2 (2AgCl-1) | -0.44 eV/atom |
| Ag6Cl6 (6AgCl-1) | -0.43 eV/atom |
| Ag4Cl4 (4AgCl-1) | -0.43 eV/atom |
| Ag3Cl3 (3AgCl-2) | -0.43 eV/atom |
| Ag6Cl6 (6AgCl-2) | -0.43 eV/atom |
| Ag12Cl12 (12AgCl-1) | -0.43 eV/atom |
| Ag2Cl2 (2AgCl-2) | -0.42 eV/atom |
| Ag6Cl6 (6AgCl-3) | -0.42 eV/atom |
| Ag6Cl6 (6AgCl-4) | -0.42 eV/atom |
| Ag3Cl3 (3AgCl-3) | -0.42 eV/atom |
| Ag4Cl4 (4AgCl-2) | -0.42 eV/atom |
| Ag4Cl4 (4AgCl-3) | -0.41 eV/atom |
| Ag2Cl2 (2AgCl-3) | -0.41 eV/atom |
| Ag8Cl8 (8AgCl-1) | -0.41 eV/atom |
| Ag2Cl2 (2AgCl-4) | -0.41 eV/atom |
| Ag16Cl16 (16AgCl-1) | -0.41 eV/atom |
| Ag8Cl8 (8AgCl-2) | -0.40 eV/atom |
| AgCl (1AgCl-1) | -0.40 eV/atom |
| Ag3Cl3 (3AgCl-4) | -0.40 eV/atom |
| Ag2Cl2 (2AgCl-5) | -0.40 eV/atom |
| Ag2Cl2 (2AgCl-6) | -0.39 eV/atom |
| Ag2Cl2 (2AgCl-7) | -0.39 eV/atom |
| Ag4Cl4 (4AgCl-4) | -0.38 eV/atom |
| Ag2Cl4 (2AgCl2-1) | -0.36 eV/atom |
| Ag4Cl8 (4AgCl2-1) | -0.36 eV/atom |
| AgCl2 (1AgCl2-1) | -0.29 eV/atom |
| Ag4Cl8 (4AgCl2-2) | -0.28 eV/atom |
| Ag4Cl4Se4 (4AgClSe-1) | -0.24 eV/atom |
| Ag2Cl2Se4, (2AgClSe2-1) | -0.24 eV/atom |
| Ag2Cl2Se4 (2AgClSe2-2) | -0.23 eV/atom |
| AgCl2 (1AgCl2-2) | -0.20 eV/atom |
| AgCl3 (1AgCl3-1) | -0.18 eV/atom |
| AgCl2 (1AgCl2-3) | -0.17 eV/atom |
| Ag2Cl6 (2AgCl3-1) | -0.15 eV/atom |
| Ag2Cl2Se2 (2AgClSe-1) | -0.11 eV/atom |
| Se2Ag4 (2SeAg2-1) | -0.09 eV/atom |
| Se8Ag16 (8SeAg2-1) | -0.07 eV/atom |
| Ag2Cl6 (2AgCl3-2) | -0.04 eV/atom |
| AgClSe (1AgClSe-1) | -0.04 eV/atom |
| Ag4Se4 (4AgSe-1) | -0.02 eV/atom |
| Ag2Se2 (2AgSe-1) | 0.02 eV/atom |
| Ag8Se12 (4Ag2Se3-1) | 0.03 eV/atom |
| Ag2Se4 (2AgSe2-1) | 0.05 eV/atom |
| Ag2Se2 (2AgSe-2) | 0.05 eV/atom |
| Ag2Se2 (2AgSe-3) | 0.06 eV/atom |
| AgSe2 (1AgSe2-1) | 0.11 eV/atom |
| SeAg2 (1SeAg2-1) | 0.15 eV/atom |
| Ag2Se2 (2AgSe-4) | 0.15 eV/atom |
| Ag2Se2 (2AgSe-5) | 0.18 eV/atom |
| Ag2Se4 (2AgSe2-2) | 0.19 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| AgSe2 (1AgSe2-2) | 0.22 eV/atom |
| Ag2Se2 (2AgSe-6) | 0.27 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Ag2 (2Ag-1) | 0.31 eV/atom |
| AgSe2 (1AgSe2-3) | 0.32 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | 0.68 | 2.84 | -0.02 |
| X | -2.36 | -0.67 | -0.02 |
| S | 0.70 | 2.34 | -0.02 |
| Y | -0.64 | -1.92 | -0.02 |
| kVBM | -0.64 | -1.92 | -0.02 |
| xx | yy | xy | |
| Band gap [eV] | -2.61 | 0.48 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -0.12 | 0.31 | -0.02 |
| X | -1.93 | -0.89 | -0.04 |
| S | -2.28 | -1.11 | -0.04 |
| Y | -3.25 | -1.44 | -0.02 |
| kCBM | -3.25 | -1.44 | -0.02 |
| Cij (N/m) | xx | yy | xy |
| xx | 10.91 | 2.81 | -0.00 |
| yy | 3.14 | 10.45 | 0.04 |
| xy | -0.03 | -0.01 | 9.77 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 7.70 N/m |
| Eigenvalue 1 | 9.77 N/m |
| Eigenvalue 2 | 13.66 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.04 | 0.00 | -0.00 |
| y | 0.00 | -0.00 | 0.02 |
| z | 0.00 | 0.00 | 0.01 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.03 | -0.02 | 0.00 |
| y | -0.00 | -0.00 | -0.03 |
| z | 0.00 | -0.00 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.340 |
| Direct band gap (PBE) | 1.343 |
| Valence band maximum wrt. vacuum (PBE) | -6.112 |
| Conduction band minimum wrt. vacuum (PBE) | -4.772 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.421 |
| Direct band gap (HSE06) | 2.423 |
| Valence band maximum wrt. vacuum (HSE06) | -7.021 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.600 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.62 m0 |
| Max eff. mass | 3.75 m0 |
| DOS eff. mass | 1.52 m0 |
| Crystal coordinates | [0.000, 0.496] |
| Warping parameter | -0.006 |
| Barrier height | > 20.4 meV |
| Distance to barrier | > 0.0118 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.68 m0 |
| Max eff. mass | 1.63 m0 |
| DOS eff. mass | 1.05 m0 |
| Crystal coordinates | [0.000, 0.445] |
| Warping parameter | 0.000 |
| Barrier height | 4.0 meV |
| Distance to barrier | 0.00671 Å-1 |
| ZClij | ux | uy | uz |
| Px | -1.39 | 0.15 | -0.17 |
| Py | 0.17 | -2.09 | -0.03 |
| Pz | -0.01 | 0.02 | -0.38 |
| ZSeij | ux | uy | uz |
| Px | 0.57 | 0.76 | -0.11 |
| Py | 0.69 | 0.95 | 0.33 |
| Pz | 0.02 | 0.03 | 0.06 |
| ZSeij | ux | uy | uz |
| Px | -0.08 | 0.07 | -0.13 |
| Py | -0.11 | -0.11 | -0.55 |
| Pz | 0.04 | -0.09 | 0.04 |
| ZAgij | ux | uy | uz |
| Px | 0.90 | -0.08 | -0.59 |
| Py | -0.09 | 1.24 | 0.25 |
| Pz | -0.12 | 0.04 | 0.27 |
| ZClij | ux | uy | uz |
| Px | -1.39 | -0.15 | 0.18 |
| Py | -0.17 | -2.09 | -0.03 |
| Pz | 0.01 | 0.02 | -0.38 |
| ZSeij | ux | uy | uz |
| Px | 0.57 | -0.76 | 0.11 |
| Py | -0.69 | 0.95 | 0.33 |
| Pz | -0.02 | 0.03 | 0.06 |
| ZSeij | ux | uy | uz |
| Px | -0.08 | -0.07 | 0.13 |
| Py | 0.11 | -0.11 | -0.55 |
| Pz | -0.04 | -0.09 | 0.04 |
| ZAgij | ux | uy | uz |
| Px | 0.90 | 0.08 | 0.59 |
| Py | 0.09 | 1.25 | 0.25 |
| Pz | 0.12 | 0.04 | 0.27 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cl | -0.57 |
| 1 | Cl | -0.57 |
| 2 | Se | 0.11 |
| 3 | Se | 0.11 |
| 4 | Se | 0.03 |
| 5 | Se | 0.03 |
| 6 | Ag | 0.43 |
| 7 | Ag | 0.43 |
| Spontaneous polarization vector component [pC/m] | |
|---|---|
| Px | 358.528 |
| Py | 0.063 |
| Pz | 0.000 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.405 |
| Interband polarizability (y) [Å] | 2.110 |
| Interband polarizability (z) [Å] | 0.297 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 1.92 |
| Phonons only (y) | 2.64 |
| Phonons only (z) | 0.06 |
| Total (phonons + electrons) (x) | 4.32 |
| Total (phonons + electrons) (y) | 4.75 |
| Total (phonons + electrons) (z) | 0.36 |
| Element | Relations |
|---|---|
| xxx | |
| xyy | |
| xyz | xyz=xzy |
| xzz | |
| yxy | yxy=yyx |
| yxz | yxz=yzx |
| Others | 0=yyy=xxz=xyx=xzx=yxx=xxy=yyz=yzy=yzz=zxx=zyy=zyz= zzy=zzz |
| zxy | zxy=zyx |
| zxz | zxz=zzx |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgClSe2-1 |
| Number of atoms | 8 |
| Number of species | 3 |
| Formula | Ag2Se4Cl2 |
| Reduced formula | AgSe2Cl |
| Stoichiometry | ABC2 |
| Unit cell area [Å2] | 43.587 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC2/AgClSe2/Ag2Cl2Se4-55e92c5d7b58 |
| Old uid | Ag2Cl2Se4-55e92c5d7b58 |
| Space group (bulk in AA-stacking) | P2_1 |
| Space group number (bulk in AA-stacking) | 4 |
| Point group | 2 |
| Inversion symmetry | No |
| Layer group number | 9 |
| Layer group | p2_111 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.148 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.340 |
| Direct band gap (PBE) [eV] | 1.343 |
| gap_dir_nosoc | 1.390 |
| Vacuum level [eV] | 2.458 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.442 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.112 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.772 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.421 |
| Direct band gap (HSE06) [eV] | 2.423 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.914 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.021 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.600 |
| Interband polarizability (x) [Å] | 2.405 |
| Interband polarizability (y) [Å] | 2.110 |
| Interband polarizability (z) [Å] | 0.297 |
| Static polarizability (phonons) (x) [Å] | 1.917 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.322 |
| Static polarizability (phonons) (y) [Å] | 2.638 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.748 |
| Static polarizability (phonons) (z) [Å] | 0.059 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.356 |
| Energy [eV] | -25.078 |
| Magnetic | No |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Ferroelectric | Yes |
| Spontaneous polarization [pC/m] | 358.528 |
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.237 |
