| Structure info | |
|---|---|
| Layer group | cmme |
| Layer group number | 48 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.010 |
| Heat of formation [eV/atom] | -0.337 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 2.444 |
| Band gap (HSE06) [eV] | 3.617 |
| Symmetries | |
|---|---|
| 2D Bravais type | Centered rectangular (oc) |
| Layer group number | 48 |
| Layer group | cmme |
| Space group number (bulk in AA-stacking) | 67 |
| Space group (bulk in AA-stacking) | Cmme |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag2Br2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 21.482 |
| Thickness [Å] | 3.514 |
| Ag2Br2 (2AgBr-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.34 |
| Energy above convex hull [eV/atom] | 0.01 |
| 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 |
| 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 |
| DVB [eV] | xx | yy | xy |
| Γ | -0.74 | -0.75 | -1.37 |
| X | -1.28 | -1.26 | -1.23 |
| A1 | -1.00 | -0.39 | -1.03 |
| Y | -0.93 | -0.69 | -1.10 |
| kVBM | -0.74 | -0.75 | -1.37 |
| xx | yy | xy | |
| Band gap [eV] | 0.99 | 0.98 | 2.22 |
| DCB [eV] | xx | yy | xy |
| Γ | 0.24 | 0.23 | 0.84 |
| X | 1.65 | 1.67 | 0.90 |
| A1 | 1.58 | 1.47 | 0.13 |
| Y | 1.61 | 1.70 | 0.44 |
| kCBM | 0.24 | 0.23 | 0.84 |
| Cij (N/m) | xx | yy | xy |
| xx | 5.57 | 3.84 | 3.21 |
| yy | 3.82 | 5.59 | 3.21 |
| xy | 3.12 | 3.09 | 6.03 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 1.74 N/m |
| Eigenvalue 1 | 2.94 N/m |
| Eigenvalue 2 | 12.49 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 2.444 |
| Direct band gap (PBE) | 2.444 |
| Valence band maximum wrt. vacuum (PBE) | -6.172 |
| Conduction band minimum wrt. vacuum (PBE) | -3.728 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 3.617 |
| Direct band gap (HSE06) | 3.617 |
| Valence band maximum wrt. vacuum (HSE06) | -7.131 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.514 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.49 m0 |
| Max eff. mass | 0.77 m0 |
| DOS eff. mass | 0.62 m0 |
| Crystal coordinates | [0.000, -0.000] |
| Warping parameter | -0.001 |
| Barrier height | > 36.7 meV |
| Distance to barrier | > 0.0137 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.74 m0 |
| Max eff. mass | 1.25 m0 |
| DOS eff. mass | 0.96 m0 |
| Crystal coordinates | [0.000, -0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 22.7 meV |
| Distance to barrier | > 0.0137 Å-1 |
| ZBrij | ux | uy | uz |
| Px | -0.96 | 0.11 | 0.00 |
| Py | 0.11 | -0.96 | -0.00 |
| Pz | -0.00 | 0.00 | -0.22 |
| ZAgij | ux | uy | uz |
| Px | 0.96 | -0.11 | -0.32 |
| Py | -0.11 | 0.96 | 0.32 |
| Pz | -0.09 | 0.09 | 0.22 |
| ZAgij | ux | uy | uz |
| Px | 0.96 | -0.11 | 0.32 |
| Py | -0.11 | 0.96 | -0.32 |
| Pz | 0.09 | -0.09 | 0.22 |
| ZBrij | ux | uy | uz |
| Px | -0.96 | 0.11 | 0.00 |
| Py | 0.11 | -0.96 | -0.00 |
| Pz | -0.00 | -0.00 | -0.22 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Br | -0.36 |
| 1 | Ag | 0.36 |
| 2 | Ag | 0.36 |
| 3 | Br | -0.36 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.329 |
| Interband polarizability (y) [Å] | 1.329 |
| Interband polarizability (z) [Å] | 0.331 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 5.33 |
| Phonons only (y) | 5.33 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 6.66 |
| Total (phonons + electrons) (y) | 6.66 |
| Total (phonons + electrons) (z) | 0.34 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgBr-2 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Ag2Br2 |
| Reduced formula | AgBr |
| Stoichiometry | AB |
| Unit cell area [Å2] | 21.482 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/AgBr/Ag2Br2-c3301e06815b |
| Old uid | Ag2Br2-fcb353160809 |
| Space group (bulk in AA-stacking) | Cmme |
| Space group number (bulk in AA-stacking) | 67 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 48 |
| Layer group | cmme |
| 2D Bravais type | Centered rectangular (oc) |
| Thickness [Å] | 3.514 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 2.444 |
| Direct band gap (PBE) [eV] | 2.444 |
| gap_dir_nosoc | 2.458 |
| Vacuum level [eV] | 1.299 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.950 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.172 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.728 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 3.617 |
| Direct band gap (HSE06) [eV] | 3.617 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.323 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.131 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.514 |
| Interband polarizability (x) [Å] | 1.329 |
| Interband polarizability (y) [Å] | 1.329 |
| Interband polarizability (z) [Å] | 0.331 |
| Static polarizability (phonons) (x) [Å] | 5.328 |
| Static polarizability (phonons + electrons) (x) [Å] | 6.656 |
| Static polarizability (phonons) (y) [Å] | 5.333 |
| Static polarizability (phonons + electrons) (y) [Å] | 6.661 |
| Static polarizability (phonons) (z) [Å] | 0.014 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.345 |
| Energy [eV] | -10.198 |
| 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] | 0.010 |
| Heat of formation [eV/atom] | -0.337 |
