| Structure info | |
|---|---|
| Layer group | p4/nmm |
| Layer group number | 64 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.017 |
| Heat of formation [eV/atom] | -0.331 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.834 |
| Band gap (HSE06) [eV] | 3.092 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 64 |
| Layer group | p4/nmm |
| Space group number (bulk in AA-stacking) | 129 |
| Space group (bulk in AA-stacking) | P4/nmm |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag2Br2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 19.457 |
| Thickness [Å] | 3.399 |
| Ag2Br2 (2AgBr-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.33 |
| Energy above convex hull [eV/atom] | 0.02 |
| 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 | 0.58 | 0.30 | 0.00 |
| M | -1.20 | -1.27 | -0.00 |
| X | 0.34 | 0.44 | -0.00 |
| kVBM | 0.58 | 0.30 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | 1.33 | 1.23 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | 1.90 | 1.53 | 0.00 |
| M | 2.98 | 2.46 | -0.00 |
| X | 1.11 | 2.16 | -0.00 |
| kCBM | 1.90 | 1.53 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 8.28 | -0.64 | 0.00 |
| yy | -1.69 | 11.07 | 0.00 |
| xy | 0.00 | 0.00 | 1.49 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 1.49 N/m |
| Eigenvalue 1 | 7.94 N/m |
| Eigenvalue 2 | 11.41 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.834 |
| Direct band gap (PBE) | 1.834 |
| Valence band maximum wrt. vacuum (PBE) | -6.328 |
| Conduction band minimum wrt. vacuum (PBE) | -4.494 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 3.092 |
| Direct band gap (HSE06) | 3.092 |
| Valence band maximum wrt. vacuum (HSE06) | -7.328 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.237 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.31 m0 |
| Max eff. mass | 1.35 m0 |
| DOS eff. mass | 1.33 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.006 |
| Barrier height | > 19.5 meV |
| Distance to barrier | > 0.0142 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.53 m0 |
| Max eff. mass | 0.53 m0 |
| DOS eff. mass | 0.53 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | 0.001 |
| Barrier height | > 56.5 meV |
| Distance to barrier | > 0.0142 Å-1 |
| ZBrij | ux | uy | uz |
| Px | -1.33 | -0.00 | -0.00 |
| Py | 0.00 | -1.33 | 0.00 |
| Pz | 0.00 | -0.00 | -0.33 |
| ZAgij | ux | uy | uz |
| Px | 1.33 | -0.00 | 0.00 |
| Py | -0.00 | 1.33 | 0.00 |
| Pz | 0.00 | 0.00 | 0.33 |
| ZBrij | ux | uy | uz |
| Px | -1.33 | -0.00 | -0.00 |
| Py | 0.00 | -1.33 | 0.00 |
| Pz | -0.00 | 0.00 | -0.33 |
| ZAgij | ux | uy | uz |
| Px | 1.33 | 0.00 | 0.00 |
| Py | -0.00 | 1.33 | 0.00 |
| Pz | 0.00 | 0.00 | 0.33 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Br | -0.40 |
| 1 | Br | -0.40 |
| 2 | Ag | 0.40 |
| 3 | Ag | 0.40 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.464 |
| Interband polarizability (y) [Å] | 1.464 |
| Interband polarizability (z) [Å] | 0.352 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 4.11 |
| Phonons only (y) | 4.14 |
| Phonons only (z) | 0.05 |
| Total (phonons + electrons) (x) | 5.58 |
| Total (phonons + electrons) (y) | 5.60 |
| Total (phonons + electrons) (z) | 0.40 |
| Exciton binding energy (BSE) [eV] | 1.46 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgBr-3 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Ag2Br2 |
| Reduced formula | AgBr |
| Stoichiometry | AB |
| Unit cell area [Å2] | 19.457 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/AgBr/Ag2Br2-e5d5e94b098e |
| Old uid | Ag2Br2-e5d5e94b098e |
| Space group (bulk in AA-stacking) | P4/nmm |
| Space group number (bulk in AA-stacking) | 129 |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Layer group number | 64 |
| Layer group | p4/nmm |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 3.399 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.834 |
| Direct band gap (PBE) [eV] | 1.834 |
| gap_dir_nosoc | 1.927 |
| Vacuum level [eV] | 2.590 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.411 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.328 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.494 |
| minhessianeig | -0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 3.092 |
| Direct band gap (HSE06) [eV] | 3.092 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.782 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.328 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.237 |
| E_B | 1.458 |
| Interband polarizability (x) [Å] | 1.464 |
| Interband polarizability (y) [Å] | 1.464 |
| Interband polarizability (z) [Å] | 0.352 |
| Static polarizability (phonons) (x) [Å] | 4.115 |
| Static polarizability (phonons + electrons) (x) [Å] | 5.579 |
| Static polarizability (phonons) (y) [Å] | 4.135 |
| Static polarizability (phonons + electrons) (y) [Å] | 5.600 |
| Static polarizability (phonons) (z) [Å] | 0.047 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.399 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -10.172 |
| 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] | 0.017 |
| Heat of formation [eV/atom] | -0.331 |
