Structure info | |
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Layer group | p-1 |
Layer group number | 2 |
Structure origin | Wang23 |
Stability | |
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Energy above convex hull [eV/atom] | 0.001 |
Heat of formation [eV/atom] | -0.188 |
Dynamically stable | No |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
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2D Bravais type | Oblique (mp) |
Layer group number | 2 |
Layer group | p-1 |
Space group number (bulk in AA-stacking) | 2 |
Space group (bulk in AA-stacking) | P-1 |
Point group | -1 |
Inversion symmetry | Yes |
Structure data | |
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Formula | Ag2Br6 |
Stoichiometry | AB3 |
Number of atoms | 8 |
Unit cell area [Å2] | 64.107 |
Thickness [Å] | 3.579 |
Ag2Br6 (2AgBr3-2) | |
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Heat of formation [eV/atom] | -0.19 |
Energy above convex hull [eV/atom] | 0.00 |
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] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 4.76 | 3.19 | 5.01 |
yy | 3.31 | 2.21 | 2.12 |
xy | 4.75 | 2.56 | 6.55 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -0.21 N/m |
Eigenvalue 1 | 1.59 N/m |
Eigenvalue 2 | 12.14 N/m |
Key values [eV] | |
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Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -6.341 |
Miscellaneous details | |
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Unique ID | 2AgBr3-2 |
Number of atoms | 8 |
Number of species | 2 |
Formula | Ag2Br6 |
Reduced formula | AgBr3 |
Stoichiometry | AB3 |
Unit cell area [Å2] | 64.107 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/AgBr3/Ag2Br6-41ff366a283d |
Old uid | Ag2Br6-0ecbcbdbc433 |
Space group (bulk in AA-stacking) | P-1 |
Space group number (bulk in AA-stacking) | 2 |
Point group | -1 |
Inversion symmetry | Yes |
Layer group number | 2 |
Layer group | p-1 |
2D Bravais type | Oblique (mp) |
Thickness [Å] | 3.579 |
Miscellaneous details | |
---|---|
Structure origin | Wang23 |
Band gap (PBE) [eV] | 0.000 |
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 1.594 |
Fermi level wrt. vacuum (PBE) [eV] | -6.341 |
minhessianeig | -0.004 |
Dynamically stable | No |
Energy [eV] | -16.691 |
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] | 0.001 |
Heat of formation [eV/atom] | -0.188 |