| Structure info | |
|---|---|
| Layer group | p-31m |
| Layer group number | 71 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.131 |
| Heat of formation [eV/atom] | -0.058 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Topology | Trivial |
| Band gap (PBE) [eV] | 0.046 |
| Band gap (HSE06) [eV] | 0.768 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 71 |
| Layer group | p-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Space group (bulk in AA-stacking) | P-31m |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag2Br6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 40.558 |
| Thickness [Å] | 3.067 |
| Ag2Br6 (2AgBr3-5) | |
|---|---|
| Heat of formation [eV/atom] | -0.06 |
| Energy above convex hull [eV/atom] | 0.13 |
| 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 | -1.83 | -1.78 | 0.00 |
| M | 0.18 | -0.34 | 0.66 |
| K | -0.66 | -0.60 | 0.00 |
| kVBM | -1.83 | -1.78 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | 1.34 | 1.33 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -0.50 | -0.44 | -0.00 |
| M | -1.08 | -0.61 | -0.49 |
| K | -0.66 | -0.61 | 0.00 |
| kCBM | -0.50 | -0.44 | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 12.09 | 3.65 | -0.01 |
| yy | 3.64 | 11.96 | 0.00 |
| xy | 0.00 | -0.00 | 9.47 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 8.38 N/m |
| Eigenvalue 1 | 9.47 N/m |
| Eigenvalue 2 | 15.67 N/m |
| Total magnetic moment [μB] | 3.733 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -4.027 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -4.019 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | 12.397 |
| Single-ion anisotropy (out-of-plane) [meV] | -1.436 |
| Anisotropic exchange (out-of-plane) [meV] | 1.800 |
| Maximum value of Sz at magnetic sites | 1.000 |
| Number of nearest neighbors | 3 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Ag | 0.418 | 0.039 |
| 1 | Ag | 0.418 | 0.039 |
| 2 | Br | 0.328 | 0.036 |
| 3 | Br | 0.328 | 0.036 |
| 4 | Br | 0.328 | 0.036 |
| 5 | Br | 0.328 | 0.036 |
| 6 | Br | 0.328 | 0.036 |
| 7 | Br | 0.328 | 0.036 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.046 |
| Direct band gap (PBE) | 0.048 |
| Valence band maximum wrt. vacuum (PBE) | -6.545 |
| Conduction band minimum wrt. vacuum (PBE) | -6.499 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.768 |
| Direct band gap (HSE06) | 0.831 |
| Valence band maximum wrt. vacuum (HSE06) | -7.450 |
| Conduction band minimum wrt. vacuum (HSE06) | -6.682 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.03 m0 |
| Max eff. mass | 1.03 m0 |
| DOS eff. mass | 1.03 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 15.9 meV |
| Distance to barrier | > 0.0105 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.77 m0 |
| Max eff. mass | ∞ |
| DOS eff. mass | ∞ |
| Crystal coordinates | [0.134, 0.003] |
| Warping parameter | 0.198 |
| Barrier height | 0.1 meV |
| Distance to barrier | 0.0096 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ag | 0.63 |
| 1 | Ag | 0.63 |
| 2 | Br | -0.21 |
| 3 | Br | -0.21 |
| 4 | Br | -0.21 |
| 5 | Br | -0.21 |
| 6 | Br | -0.21 |
| 7 | Br | -0.21 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.840 |
| Interband polarizability (y) [Å] | 4.840 |
| Interband polarizability (z) [Å] | 0.366 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgBr3-5 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Ag2Br6 |
| Reduced formula | AgBr3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 40.558 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/AgBr3/Ag2Br6-8e63ef562431 |
| Old uid | Ag2Br6-8e63ef562431 |
| Space group (bulk in AA-stacking) | P-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 71 |
| Layer group | p-31m |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.067 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.046 |
| Direct band gap (PBE) [eV] | 0.048 |
| gap_dir_nosoc | 0.173 |
| Vacuum level [eV] | 2.598 |
| Fermi level wrt. vacuum (PBE) [eV] | -6.522 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.545 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -6.499 |
| minhessianeig | 0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.768 |
| Direct band gap (HSE06) [eV] | 0.831 |
| Fermi level wrt. vacuum (HSE) [eV] | -7.066 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.450 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -6.682 |
| Interband polarizability (x) [Å] | 4.840 |
| Interband polarizability (y) [Å] | 4.840 |
| Interband polarizability (z) [Å] | 0.366 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -15.648 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 3.733 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -4.027 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -4.019 |
| Nearest neighbor exchange coupling [meV] | 12.397 |
| Anisotropic exchange (out-of-plane) [meV] | 1.800 |
| Single-ion anisotropy (out-of-plane) [meV] | -1.436 |
| Maximum value of Sz at magnetic sites | 1.000 |
| Number of nearest neighbors | 3 |
| Topology | Trivial |
| Energy above convex hull [eV/atom] | 0.131 |
| Heat of formation [eV/atom] | -0.058 |
