| Structure info | |
|---|---|
| Layer group | p112/a |
| Layer group number | 7 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.025 |
| Heat of formation [eV/atom] | -0.164 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 0.580 |
| Band gap (HSE06) [eV] | 1.652 |
| Ag4Br12 (4AgBr3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.16 |
| 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 |
| Cij (N/m) | xx | yy | xy |
| xx | 11.67 | 1.46 | 3.46 |
| yy | 1.19 | 4.57 | 1.32 |
| xy | 3.82 | 1.12 | 3.95 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 2.32 N/m |
| Eigenvalue 1 | 4.44 N/m |
| Eigenvalue 2 | 13.44 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 1.65 |
| KVP: Direct band gap (HSE06) [eV] | 1.65 |
| Valence band maximum wrt. vacuum level (HSE06) | -6.81 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -5.16 eV |
| ZAgij | ux | uy | uz |
| Px | 1.48 | -1.23 | -1.20 |
| Py | 0.31 | 0.36 | -0.03 |
| Pz | -0.06 | 0.15 | 0.25 |
| ZAgij | ux | uy | uz |
| Px | 1.48 | -1.23 | -1.20 |
| Py | 0.31 | 0.36 | -0.03 |
| Pz | -0.06 | 0.15 | 0.25 |
| ZBrij | ux | uy | uz |
| Px | 0.90 | 0.33 | -0.23 |
| Py | -0.06 | 0.11 | 0.14 |
| Pz | -0.11 | -0.01 | -0.02 |
| ZBrij | ux | uy | uz |
| Px | -3.28 | 0.57 | -0.01 |
| Py | -0.18 | -0.58 | 0.00 |
| Pz | -0.00 | -0.00 | -0.21 |
| ZBrij | ux | uy | uz |
| Px | 0.90 | 0.33 | -0.23 |
| Py | -0.06 | 0.11 | 0.14 |
| Pz | -0.11 | -0.01 | -0.02 |
| ZBrij | ux | uy | uz |
| Px | -3.28 | 0.57 | -0.01 |
| Py | -0.18 | -0.58 | 0.00 |
| Pz | -0.00 | -0.00 | -0.21 |
| ZBrij | ux | uy | uz |
| Px | 0.89 | 0.33 | 0.26 |
| Py | -0.07 | 0.11 | -0.13 |
| Pz | 0.12 | 0.01 | -0.02 |
| ZBrij | ux | uy | uz |
| Px | 0.89 | 0.33 | 0.26 |
| Py | -0.07 | 0.11 | -0.13 |
| Pz | 0.12 | 0.01 | -0.02 |
| ZAgij | ux | uy | uz |
| Px | 1.48 | -1.23 | 1.20 |
| Py | 0.31 | 0.36 | 0.03 |
| Pz | 0.06 | -0.15 | 0.25 |
| ZAgij | ux | uy | uz |
| Px | 1.48 | -1.23 | 1.20 |
| Py | 0.31 | 0.36 | 0.03 |
| Pz | 0.06 | -0.15 | 0.25 |
| ZBrij | ux | uy | uz |
| Px | -3.28 | 0.57 | 0.01 |
| Py | -0.18 | -0.58 | -0.00 |
| Pz | 0.00 | 0.00 | -0.21 |
| ZBrij | ux | uy | uz |
| Px | 0.90 | 0.33 | 0.23 |
| Py | -0.06 | 0.11 | -0.14 |
| Pz | 0.11 | 0.01 | -0.02 |
| ZBrij | ux | uy | uz |
| Px | -3.28 | 0.57 | 0.01 |
| Py | -0.18 | -0.58 | -0.00 |
| Pz | 0.00 | 0.00 | -0.21 |
| ZBrij | ux | uy | uz |
| Px | 0.90 | 0.33 | 0.23 |
| Py | -0.06 | 0.11 | -0.14 |
| Pz | 0.11 | 0.01 | -0.02 |
| ZBrij | ux | uy | uz |
| Px | 0.89 | 0.33 | -0.26 |
| Py | -0.07 | 0.11 | 0.13 |
| Pz | -0.12 | -0.01 | -0.02 |
| ZBrij | ux | uy | uz |
| Px | 0.89 | 0.33 | -0.26 |
| Py | -0.07 | 0.11 | 0.13 |
| Pz | -0.12 | -0.01 | -0.02 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4AgBr3-1 |
| Number of atoms | 16 |
| Number of species | 2 |
| Formula | Ag4Br12 |
| Reduced formula | AgBr3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 126.429 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/AgBr3/Ag4Br12-25417d954c7d |
| Magnetic state | NM |
| Spin axis | z |
| Old uid | Ag4Br12-c3ab80dfb5b9 |
| Inversion symmetry | Yes |
| Layer group | p112/a |
| Layer group number | 7 |
| Structure origin | Wang23 |
| Miscellaneous details | |
|---|---|
| Band gap [eV] | 0.580 |
| gap_dir | 0.580 |
| gap_dir_nosoc | 0.601 |
| Vacuum level [eV] | 1.649 |
| Fermi level [eV] | -4.013 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.652 |
| gap_dir_hse | 1.652 |
| vbm_hse | -5.164 |
| cbm_hse | -3.512 |
| Energy [eV] | -33.006 |
| Energy above convex hull [eV/atom] | 0.025 |
| Heat of formation [eV/atom] | -0.164 |
