Structure info | |
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Layer group | pmma |
Layer group number | 41 |
Structure origin | Wang23 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.056 |
Heat of formation [eV/atom] | -0.186 |
Dynamically stable | No |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.635 |
Symmetries | |
---|---|
2D Bravais type | Rectangular (op) |
Layer group number | 41 |
Layer group | pmma |
Space group number (bulk in AA-stacking) | 51 |
Space group (bulk in AA-stacking) | Pmma |
Point group | mmm |
Inversion symmetry | Yes |
Structure data | |
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Formula | Ag4Br8 |
Stoichiometry | AB2 |
Number of atoms | 12 |
Unit cell area [Å2] | 45.724 |
Thickness [Å] | 5.697 |
Ag4Br8 (4AgBr2-2) | |
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Heat of formation [eV/atom] | -0.19 |
Energy above convex hull [eV/atom] | 0.06 |
Monolayers from C2DB | |
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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 |
Ag2Br6 (2AgBr3-3) | -0.18 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 |
Ag2Br6 (2AgBr3-5) | -0.06 eV/atom |
Ag2Br6 (2AgBr3-6) | 0.01 eV/atom |
Ag2 (2Ag-1) | 0.31 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.55 |
Cij (N/m) | xx | yy | xy |
xx | 26.79 | -2.49 | 0.00 |
yy | -2.38 | 21.04 | 0.00 |
xy | 0.00 | 0.00 | 1.12 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 1.12 N/m |
Eigenvalue 1 | 20.15 N/m |
Eigenvalue 2 | 27.68 N/m |
Key values [eV] | |
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Band gap (PBE) | 0.635 |
Direct band gap (PBE) | 0.997 |
Valence band maximum wrt. vacuum (PBE) | -5.988 |
Conduction band minimum wrt. vacuum (PBE) | -5.353 |
Miscellaneous details | |
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Unique ID | 4AgBr2-2 |
Number of atoms | 12 |
Number of species | 2 |
Formula | Ag4Br8 |
Reduced formula | AgBr2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 45.724 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/AgBr2/Ag4Br8-ac8711d70b6e |
Old uid | Ag4Br8-505e5db118fb |
Space group (bulk in AA-stacking) | Pmma |
Space group number (bulk in AA-stacking) | 51 |
Point group | mmm |
Inversion symmetry | Yes |
Layer group number | 41 |
Layer group | pmma |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 5.697 |
Structure origin | Wang23 |
Miscellaneous details | |
---|---|
Band gap (PBE) [eV] | 0.635 |
Direct band gap (PBE) [eV] | 0.997 |
gap_dir_nosoc | 1.011 |
Vacuum level [eV] | 3.019 |
Fermi level wrt. vacuum (PBE) [eV] | -5.670 |
Valence band maximum wrt. vacuum (PBE) [eV] | -5.988 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -5.353 |
minhessianeig | -0.551 |
Dynamically stable | No |
Energy [eV] | -26.269 |
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] | 0.056 |
Heat of formation [eV/atom] | -0.186 |