| Structure info | |
|---|---|
| Layer group | p2_122 |
| Layer group number | 20 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.143 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.791 |
| Band gap (HSE06) [eV] | 2.099 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 20 |
| Layer group | p2_122 |
| Space group number (bulk in AA-stacking) | 17 |
| Space group (bulk in AA-stacking) | P222_1 |
| Point group | 222 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | I2Cu2Se4 |
| Stoichiometry | ABC2 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 40.397 |
| Thickness [Å] | 3.559 |
| Cu2I2Se4 (2CuISe2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.14 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Cu2I2 (2CuI-1) | -0.17 eV/atom |
| Cu2I2 (2CuI-2) | -0.16 eV/atom |
| Cu3I3 (3CuI-1) | -0.15 eV/atom |
| Cu4I4Se4 (4CuISe-1) | -0.15 eV/atom |
| Cu2I2Se4, (2CuISe2-1) | -0.14 eV/atom |
| Cu5I5 (5CuI-1) | -0.14 eV/atom |
| Cu6I6 (6CuI-1) | -0.14 eV/atom |
| Cu4I4 (4CuI-1) | -0.13 eV/atom |
| CuI2 (1CuI2-1) | -0.13 eV/atom |
| Cu2I3 (1Cu2I3-1) | -0.12 eV/atom |
| Cu4I6 (2Cu2I3-1) | -0.12 eV/atom |
| Se2Cu3 (1Se2Cu3-1) | -0.11 eV/atom |
| Se2Cu4 (2SeCu2-1) | -0.11 eV/atom |
| Cu3I6 (3CuI2-1) | -0.11 eV/atom |
| Cu9I11 (1Cu9I11-1) | -0.10 eV/atom |
| Cu6I6 (6CuI-2) | -0.10 eV/atom |
| Cu3I3 (3CuI-2) | -0.10 eV/atom |
| Cu6I6 (6CuI-3) | -0.10 eV/atom |
| Cu3I3 (3CuI-3) | -0.10 eV/atom |
| Cu3I3 (3CuI-4) | -0.09 eV/atom |
| Cu2I4 (2CuI2-1) | -0.09 eV/atom |
| SeCu2I2 (1SeCu2I2-1) | -0.09 eV/atom |
| Cu3I5 (1Cu3I5-1) | -0.09 eV/atom |
| Cu2Se2 (2CuSe-1) | -0.09 eV/atom |
| Cu4I4 (4CuI-2) | -0.09 eV/atom |
| CuI (1CuI-1) | -0.08 eV/atom |
| Cu2Se2 (2CuSe-2) | -0.08 eV/atom |
| Cu4I8 (4CuI2-1) | -0.08 eV/atom |
| Cu4I8 (4CuI2-2) | -0.08 eV/atom |
| Cu3I4 (1Cu3I4-1) | -0.07 eV/atom |
| Cu2Se2 (2CuSe-3) | -0.07 eV/atom |
| Se5Cu6 (1Se5Cu6-1) | -0.07 eV/atom |
| Cu2I4 (2CuI2-2) | -0.06 eV/atom |
| Cu4I6 (2Cu2I3-2) | -0.05 eV/atom |
| CuI2 (1CuI2-2) | -0.05 eV/atom |
| Se2Cu4 (2SeCu2-2) | -0.04 eV/atom |
| Cu2Se2 (2CuSe-4) | -0.04 eV/atom |
| Cu2I5 (1Cu2I5-1) | -0.03 eV/atom |
| Cu2I2Se2 (2CuISe-1) | -0.00 eV/atom |
| Cu2Se4 (2CuSe2-1) | -0.00 eV/atom |
| Cu2Se2 (2CuSe-5) | 0.02 eV/atom |
| CuSe2 (1CuSe2-1) | 0.03 eV/atom |
| Cu2I6 (2CuI3-1) | 0.05 eV/atom |
| CuI2 (1CuI2-3) | 0.09 eV/atom |
| Cu2Se4 (2CuSe2-2) | 0.10 eV/atom |
| Cu2I6 (2CuI3-2) | 0.10 eV/atom |
| CuSe2 (1CuSe2-2) | 0.12 eV/atom |
| Cu2Se2 (2CuSe-6) | 0.12 eV/atom |
| SeCu2 (1SeCu2-1) | 0.14 eV/atom |
| CuSe2 (1CuSe2-3) | 0.17 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | -0.56 | 1.38 | -0.00 |
| X | -1.14 | -0.44 | -0.00 |
| S | -0.84 | -1.21 | -0.00 |
| Y | -1.74 | -2.94 | -0.00 |
| kVBM | -1.69 | -2.93 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | 0.37 | 2.17 | 0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -1.31 | -0.76 | 0.00 |
| X | -3.16 | -2.66 | 0.01 |
| S | -3.02 | -2.22 | 0.00 |
| Y | -4.52 | -3.25 | 0.00 |
| kCBM | -1.31 | -0.76 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 15.56 | 5.73 | -0.02 |
| yy | 7.13 | 21.26 | -0.06 |
| xy | 0.00 | -0.01 | 21.00 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 11.41 N/m |
| Eigenvalue 1 | 21.00 N/m |
| Eigenvalue 2 | 25.41 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | 0.00 |
| y | -0.00 | -0.00 | -0.00 |
| z | 0.00 | 0.00 | 0.01 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.00 | 0.00 | -0.00 |
| y | 0.00 | 0.00 | 0.00 |
| z | -0.00 | 0.00 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.791 |
| Direct band gap (PBE) | 0.912 |
| Valence band maximum wrt. vacuum (PBE) | -5.434 |
| Conduction band minimum wrt. vacuum (PBE) | -4.643 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.099 |
| Direct band gap (HSE06) | 2.111 |
| Valence band maximum wrt. vacuum (HSE06) | -6.721 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.621 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.68 m0 |
| Max eff. mass | 2.05 m0 |
| DOS eff. mass | 1.18 m0 |
| Crystal coordinates | [0.065, 0.500] |
| Warping parameter | -0.001 |
| Barrier height | > 14.4 meV |
| Distance to barrier | > 0.0172 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.74 m0 |
| Max eff. mass | 1.03 m0 |
| DOS eff. mass | 0.88 m0 |
| Crystal coordinates | [0.000, 0.030] |
| Warping parameter | 0.001 |
| Barrier height | 2.2 meV |
| Distance to barrier | 0.004 Å-1 |
| ZIij | ux | uy | uz |
| Px | -1.29 | 0.19 | 0.00 |
| Py | -0.12 | -1.94 | -0.00 |
| Pz | -0.00 | -0.00 | -0.28 |
| ZSeij | ux | uy | uz |
| Px | 0.52 | 0.18 | -0.40 |
| Py | 0.26 | 0.47 | 0.48 |
| Pz | -0.01 | 0.02 | 0.02 |
| ZSeij | ux | uy | uz |
| Px | 0.54 | -0.22 | -0.41 |
| Py | -0.29 | 0.51 | -0.47 |
| Pz | -0.01 | -0.02 | 0.02 |
| ZCuij | ux | uy | uz |
| Px | 0.24 | 0.00 | -1.01 |
| Py | 0.00 | 0.97 | -0.01 |
| Pz | -0.13 | -0.00 | 0.23 |
| ZIij | ux | uy | uz |
| Px | -1.29 | -0.19 | -0.00 |
| Py | 0.12 | -1.95 | -0.00 |
| Pz | 0.00 | -0.00 | -0.28 |
| ZSeij | ux | uy | uz |
| Px | 0.52 | -0.18 | 0.40 |
| Py | -0.26 | 0.47 | 0.48 |
| Pz | 0.01 | 0.02 | 0.02 |
| ZSeij | ux | uy | uz |
| Px | 0.54 | 0.22 | 0.41 |
| Py | 0.29 | 0.50 | -0.47 |
| Pz | 0.01 | -0.02 | 0.02 |
| ZCuij | ux | uy | uz |
| Px | 0.24 | -0.00 | 1.01 |
| Py | -0.00 | 0.97 | -0.01 |
| Pz | 0.13 | -0.00 | 0.23 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | I | -0.38 |
| 1 | I | -0.38 |
| 2 | Se | 0.01 |
| 3 | Se | 0.01 |
| 4 | Se | 0.01 |
| 5 | Se | 0.01 |
| 6 | Cu | 0.37 |
| 7 | Cu | 0.37 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 3.487 |
| Interband polarizability (y) [Å] | 4.046 |
| Interband polarizability (z) [Å] | 0.364 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 1.96 |
| Phonons only (y) | 1.75 |
| Phonons only (z) | 0.02 |
| Total (phonons + electrons) (x) | 5.45 |
| Total (phonons + electrons) (y) | 5.79 |
| Total (phonons + electrons) (z) | 0.38 |
| Element | Relations |
|---|---|
| xyz | xyz=xzy |
| yxz | yxz=yzx |
| Others | 0=xxx=yyy=xxz=xyx=xyy=xzx=xzz=yxx=yxy=yyx=xxy=yyz= yzy=yzz=zxx=zxz=zyy=zyz=zzx=zzy=zzz |
| zxy | zxy=zyx |
| Miscellaneous details | |
|---|---|
| Unique ID | 2CuISe2-1 |
| Number of atoms | 8 |
| Number of species | 3 |
| Formula | I2Cu2Se4 |
| Reduced formula | ICuSe2 |
| Stoichiometry | ABC2 |
| Unit cell area [Å2] | 40.397 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC2/CuISe2/Cu2I2Se4-b30d27347163 |
| Old uid | Cu2I2Se4-b30d27347163 |
| Space group (bulk in AA-stacking) | P222_1 |
| Space group number (bulk in AA-stacking) | 17 |
| Point group | 222 |
| Inversion symmetry | No |
| Layer group number | 20 |
| Layer group | p2_122 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.559 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.791 |
| Direct band gap (PBE) [eV] | 0.912 |
| gap_dir_nosoc | 0.984 |
| Vacuum level [eV] | 2.849 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.038 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.434 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.643 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.099 |
| Direct band gap (HSE06) [eV] | 2.111 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.652 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.721 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.621 |
| Interband polarizability (x) [Å] | 3.487 |
| Interband polarizability (y) [Å] | 4.046 |
| Interband polarizability (z) [Å] | 0.364 |
| Static polarizability (phonons) (x) [Å] | 1.960 |
| Static polarizability (phonons + electrons) (x) [Å] | 5.446 |
| Static polarizability (phonons) (y) [Å] | 1.749 |
| Static polarizability (phonons + electrons) (y) [Å] | 5.795 |
| Static polarizability (phonons) (z) [Å] | 0.016 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.380 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -25.386 |
| Magnetic | No |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.143 |
