| Structure info | |
|---|---|
| Layer group | p2_1/b11 |
| Layer group number | 17 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.070 |
| Heat of formation [eV/atom] | -0.168 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.781 |
| Band gap (HSE06) [eV] | 1.213 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| Space group number (bulk in AA-stacking) | 14 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag4Se4Br4 |
| Stoichiometry | ABC |
| Number of atoms | 12 |
| Unit cell area [Å2] | 52.272 |
| Thickness [Å] | 4.290 |
| Ag4Br4Se4 (4AgBrSe-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.17 |
| Energy above convex hull [eV/atom] | 0.07 |
| Monolayers from C2DB | |
|---|---|
| Ag4Br4 (4AgBr-1) | -0.35 eV/atom |
| Ag4Br4 (4AgBr-2) | -0.34 eV/atom |
| Ag6Br6 (6AgBr-1) | -0.34 eV/atom |
| Ag2Br2 (2AgBr-1) | -0.34 eV/atom |
| Ag2Br2 (2AgBr-2) | -0.34 eV/atom |
| Ag6Br6 (6AgBr-2) | -0.34 eV/atom |
| Ag6Br6 (6AgBr-3) | -0.33 eV/atom |
| Ag2Br2 (2AgBr-3) | -0.33 eV/atom |
| Ag5Br5 (5AgBr-1) | -0.33 eV/atom |
| Ag6Br6 (6AgBr-4) | -0.32 eV/atom |
| Ag8Br8 (8AgBr-1) | -0.32 eV/atom |
| Ag12Br12 (12AgBr-1) | -0.32 eV/atom |
| Ag3Br3 (3AgBr-1) | -0.32 eV/atom |
| Ag2Br2 (2AgBr-4) | -0.31 eV/atom |
| Ag3Br3 (3AgBr-2) | -0.31 eV/atom |
| Ag3Br3 (3AgBr-3) | -0.31 eV/atom |
| Ag2Br2 (2AgBr-5) | -0.30 eV/atom |
| Ag3Br3 (3AgBr-4) | -0.30 eV/atom |
| Ag8Br8 (8AgBr-2) | -0.30 eV/atom |
| Ag8Br8 (8AgBr-3) | -0.30 eV/atom |
| Ag6Br6 (6AgBr-5) | -0.30 eV/atom |
| AgBr (1AgBr-1) | -0.30 eV/atom |
| Ag2Br2 (2AgBr-6) | -0.29 eV/atom |
| Ag2Br4 (2AgBr2-1) | -0.24 eV/atom |
| Ag4Br8 (4AgBr2-1) | -0.24 eV/atom |
| Ag6Br12 (6AgBr2-1) | -0.23 eV/atom |
| Ag2Br4 (2AgBr2-2) | -0.20 eV/atom |
| AgBr2 (1AgBr2-1) | -0.19 eV/atom |
| Ag2Br6 (2AgBr3-1) | -0.19 eV/atom |
| Ag2Br6 (2AgBr3-2) | -0.19 eV/atom |
| Ag4Br8 (4AgBr2-2) | -0.19 eV/atom |
| Ag2Br2Se4 (2AgBrSe2-1) | -0.18 eV/atom |
| Ag2Br2Se4 (2AgBrSe2-2) | -0.18 eV/atom |
| Ag2Br6 (2AgBr3-3) | -0.18 eV/atom |
| Ag4Br4Se4, (4AgBrSe-1) | -0.17 eV/atom |
| Ag4Br12 (4AgBr3-1) | -0.16 eV/atom |
| AgBr3 (1AgBr3-1) | -0.16 eV/atom |
| Ag2Br6 (2AgBr3-4) | -0.15 eV/atom |
| AgBr2 (1AgBr2-2) | -0.13 eV/atom |
| AgBr2 (1AgBr2-3) | -0.09 eV/atom |
| Se2Ag4 (2SeAg2-1) | -0.09 eV/atom |
| Se8Ag16 (8SeAg2-1) | -0.07 eV/atom |
| Se2Br5 (1Se2Br5-1) | -0.06 eV/atom |
| Ag2Br6 (2AgBr3-5) | -0.06 eV/atom |
| Ag2Br2Se2 (2AgBrSe-1) | -0.03 eV/atom |
| Ag4Se4 (4AgSe-1) | -0.02 eV/atom |
| Ag2Br6 (2AgBr3-6) | 0.01 eV/atom |
| Ag2Se2 (2AgSe-1) | 0.02 eV/atom |
| AgSeBr2 (1AgSeBr2-1) | 0.03 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 |
| Cij (N/m) | xx | yy | xy |
| xx | 21.70 | 6.09 | -0.02 |
| yy | 5.30 | 13.86 | -0.02 |
| xy | 0.00 | 0.00 | 19.57 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 10.88 N/m |
| Eigenvalue 1 | 19.57 N/m |
| Eigenvalue 2 | 24.68 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.781 |
| Direct band gap (PBE) | 0.781 |
| Valence band maximum wrt. vacuum (PBE) | -6.669 |
| Conduction band minimum wrt. vacuum (PBE) | -5.888 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.213 |
| Direct band gap (HSE06) | 1.213 |
| Valence band maximum wrt. vacuum (HSE06) | -7.280 |
| Conduction band minimum wrt. vacuum (HSE06) | -6.067 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.38 m0 |
| Max eff. mass | 11.29 m0 |
| DOS eff. mass | 2.07 m0 |
| Crystal coordinates | [0.387, 0.065] |
| Warping parameter | -0.000 |
| Barrier height | > 0.4 meV |
| Distance to barrier | > 0.00875 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.32 m0 |
| Max eff. mass | 6.13 m0 |
| DOS eff. mass | 1.16 m0 |
| Crystal coordinates | [-0.404, 0.001] |
| Warping parameter | 0.002 |
| Barrier height | > 2.9 meV |
| Distance to barrier | > 0.00875 Å-1 |
| ZSeij | ux | uy | uz |
| Px | 0.77 | 1.90 | 1.43 |
| Py | 1.55 | 0.47 | -0.71 |
| Pz | 0.06 | -0.02 | 0.09 |
| ZSeij | ux | uy | uz |
| Px | 0.77 | 1.90 | 1.43 |
| Py | 1.55 | 0.47 | -0.71 |
| Pz | 0.06 | -0.02 | 0.09 |
| ZAgij | ux | uy | uz |
| Px | 1.14 | -1.02 | -1.01 |
| Py | -0.58 | 1.00 | -0.52 |
| Pz | 0.02 | -0.00 | 0.17 |
| ZAgij | ux | uy | uz |
| Px | 1.14 | -1.02 | -1.01 |
| Py | -0.58 | 0.99 | -0.52 |
| Pz | 0.02 | -0.00 | 0.17 |
| ZBrij | ux | uy | uz |
| Px | -1.91 | 0.75 | -0.42 |
| Py | -0.18 | -1.47 | -0.39 |
| Pz | -0.08 | -0.00 | -0.26 |
| ZBrij | ux | uy | uz |
| Px | -1.91 | 0.75 | -0.42 |
| Py | -0.18 | -1.47 | -0.39 |
| Pz | -0.08 | -0.00 | -0.26 |
| ZSeij | ux | uy | uz |
| Px | 0.78 | -1.90 | 1.43 |
| Py | -1.55 | 0.47 | 0.71 |
| Pz | 0.06 | 0.02 | 0.09 |
| ZSeij | ux | uy | uz |
| Px | 0.78 | -1.90 | 1.43 |
| Py | -1.55 | 0.47 | 0.71 |
| Pz | 0.06 | 0.02 | 0.09 |
| ZAgij | ux | uy | uz |
| Px | 1.14 | 1.02 | -1.01 |
| Py | 0.58 | 0.99 | 0.52 |
| Pz | 0.02 | 0.00 | 0.17 |
| ZAgij | ux | uy | uz |
| Px | 1.14 | 1.02 | -1.01 |
| Py | 0.58 | 0.99 | 0.52 |
| Pz | 0.02 | 0.00 | 0.17 |
| ZBrij | ux | uy | uz |
| Px | -1.91 | -0.75 | -0.42 |
| Py | 0.18 | -1.47 | 0.39 |
| Pz | -0.08 | 0.00 | -0.26 |
| ZBrij | ux | uy | uz |
| Px | -1.91 | -0.75 | -0.42 |
| Py | 0.18 | -1.47 | 0.39 |
| Pz | -0.08 | 0.00 | -0.26 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Se | -0.01 |
| 1 | Se | -0.01 |
| 2 | Se | -0.01 |
| 3 | Se | -0.01 |
| 4 | Ag | 0.44 |
| 5 | Ag | 0.44 |
| 6 | Ag | 0.44 |
| 7 | Ag | 0.44 |
| 8 | Br | -0.43 |
| 9 | Br | -0.43 |
| 10 | Br | -0.43 |
| 11 | Br | -0.43 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4AgBrSe-1 |
| Number of atoms | 12 |
| Number of species | 3 |
| Formula | Ag4Se4Br4 |
| Reduced formula | AgSeBr |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 52.272 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC/AgBrSe/Ag4Br4Se4-b349c7c38fab |
| Old uid | Ag4Br4Se4-e1f92c47611e |
| Space group (bulk in AA-stacking) | P2_1/c |
| Space group number (bulk in AA-stacking) | 14 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 4.290 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 0.781 |
| Direct band gap (PBE) [eV] | 0.781 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.793 |
| Vacuum level [eV] | 1.713 |
| Fermi level wrt. vacuum (PBE) [eV] | -6.279 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.669 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.888 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.213 |
| Direct band gap (HSE06) [eV] | 1.213 |
| Fermi level wrt. vacuum (HSE) [eV] | -6.673 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.280 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -6.067 |
| Energy [eV] | -33.650 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.000 |
| 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] | 0.070 |
| Heat of formation [eV/atom] | -0.168 |
