| Structure info | |
|---|---|
| Layer group | p-31m |
| Layer group number | 71 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.123 |
| Heat of formation [eV/atom] | -0.150 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Topology | Trivial |
| Band gap (PBE) [eV] | 0.267 |
| Band gap (HSE06) [eV] | 1.278 |
| 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 | Ag2Cl6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 36.322 |
| Thickness [Å] | 2.851 |
| Ag2Cl6 (2AgCl3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.15 |
| Energy above convex hull [eV/atom] | 0.12 |
| Monolayers from C2DB | |
|---|---|
| Ag3Cl3 (3AgCl-1) | -0.44 eV/atom |
| Ag2Cl2 (2AgCl-1) | -0.44 eV/atom |
| Ag6Cl6 (6AgCl-1) | -0.43 eV/atom |
| Ag4Cl4 (4AgCl-1) | -0.43 eV/atom |
| Ag3Cl3 (3AgCl-2) | -0.43 eV/atom |
| Ag6Cl6 (6AgCl-2) | -0.43 eV/atom |
| Ag12Cl12 (12AgCl-1) | -0.43 eV/atom |
| Ag2Cl2 (2AgCl-2) | -0.42 eV/atom |
| Ag6Cl6 (6AgCl-3) | -0.42 eV/atom |
| Ag6Cl6 (6AgCl-4) | -0.42 eV/atom |
| Ag3Cl3 (3AgCl-3) | -0.42 eV/atom |
| Ag4Cl4 (4AgCl-2) | -0.42 eV/atom |
| Ag4Cl4 (4AgCl-3) | -0.41 eV/atom |
| Ag2Cl2 (2AgCl-3) | -0.41 eV/atom |
| Ag8Cl8 (8AgCl-1) | -0.41 eV/atom |
| Ag2Cl2 (2AgCl-4) | -0.41 eV/atom |
| Ag16Cl16 (16AgCl-1) | -0.41 eV/atom |
| Ag8Cl8 (8AgCl-2) | -0.40 eV/atom |
| AgCl (1AgCl-1) | -0.40 eV/atom |
| Ag3Cl3 (3AgCl-4) | -0.40 eV/atom |
| Ag2Cl2 (2AgCl-5) | -0.40 eV/atom |
| Ag2Cl2 (2AgCl-6) | -0.39 eV/atom |
| Ag2Cl2 (2AgCl-7) | -0.39 eV/atom |
| Ag4Cl4 (4AgCl-4) | -0.38 eV/atom |
| Ag2Cl4 (2AgCl2-1) | -0.36 eV/atom |
| Ag4Cl8 (4AgCl2-1) | -0.36 eV/atom |
| AgCl2 (1AgCl2-1) | -0.29 eV/atom |
| Ag4Cl8 (4AgCl2-2) | -0.28 eV/atom |
| AgCl2 (1AgCl2-2) | -0.20 eV/atom |
| AgCl3 (1AgCl3-1) | -0.18 eV/atom |
| AgCl2 (1AgCl2-3) | -0.17 eV/atom |
| Ag2Cl6, (2AgCl3-1) | -0.15 eV/atom |
| Ag2Cl6 (2AgCl3-2) | -0.04 eV/atom |
| Ag2 (2Ag-1) | 0.31 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | -0.94 | -0.95 | -0.05 |
| M | 0.46 | -0.03 | 0.50 |
| K | -0.17 | -0.22 | -0.02 |
| kVBM | -0.17 | -0.22 | -0.02 |
| xx | yy | xy | |
| Band gap [eV] | -0.80 | -0.84 | 0.01 |
| DCB [eV] | xx | yy | xy |
| Γ | -0.61 | -0.75 | 0.02 |
| M | -1.30 | -0.86 | -0.71 |
| K | -0.97 | -1.06 | -0.01 |
| kCBM | -0.97 | -1.06 | -0.01 |
| Cij (N/m) | xx | yy | xy |
| xx | 16.20 | 5.04 | 0.02 |
| yy | 5.28 | 16.31 | 0.02 |
| xy | 0.00 | -0.00 | 13.00 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 11.10 N/m |
| Eigenvalue 1 | 13.00 N/m |
| Eigenvalue 2 | 21.42 N/m |
| Total magnetic moment [μB] | 3.919 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.033 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.034 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | 15.686 |
| Single-ion anisotropy (out-of-plane) [meV] | -0.015 |
| Anisotropic exchange (out-of-plane) [meV] | -0.006 |
| 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 | 0.552 | 0.078 |
| 1 | Ag | 0.552 | 0.078 |
| 2 | Cl | 0.220 | 0.002 |
| 3 | Cl | 0.220 | 0.001 |
| 4 | Cl | 0.220 | 0.001 |
| 5 | Cl | 0.220 | 0.002 |
| 6 | Cl | 0.220 | 0.001 |
| 7 | Cl | 0.220 | 0.001 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.267 |
| Direct band gap (PBE) | 0.267 |
| Valence band maximum wrt. vacuum (PBE) | -7.318 |
| Conduction band minimum wrt. vacuum (PBE) | -7.050 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.278 |
| Direct band gap (HSE06) | 1.278 |
| Valence band maximum wrt. vacuum (HSE06) | -8.408 |
| Conduction band minimum wrt. vacuum (HSE06) | -7.130 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 2.42 m0 |
| Max eff. mass | 2.57 m0 |
| DOS eff. mass | 2.49 m0 |
| Crystal coordinates | [0.333, 0.333] |
| Warping parameter | -0.019 |
| Barrier height | > 10.7 meV |
| Distance to barrier | > 0.0149 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 7.45 m0 |
| Max eff. mass | 7.54 m0 |
| DOS eff. mass | 7.50 m0 |
| Crystal coordinates | [0.333, 0.333] |
| Warping parameter | 0.001 |
| Barrier height | > 4.0 meV |
| Distance to barrier | > 0.0149 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ag | 0.86 |
| 1 | Ag | 0.86 |
| 2 | Cl | -0.29 |
| 3 | Cl | -0.29 |
| 4 | Cl | -0.29 |
| 5 | Cl | -0.29 |
| 6 | Cl | -0.29 |
| 7 | Cl | -0.29 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 3.017 |
| Interband polarizability (y) [Å] | 3.017 |
| Interband polarizability (z) [Å] | 0.325 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgCl3-1 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Ag2Cl6 |
| Reduced formula | AgCl3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 36.322 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/AgCl3/Ag2Cl6-f753db8ae919 |
| Old uid | Ag2Cl6-f753db8ae919 |
| 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] | 2.851 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.267 |
| Direct band gap (PBE) [eV] | 0.267 |
| gap_dir_nosoc | 0.268 |
| Vacuum level [eV] | 2.630 |
| Fermi level wrt. vacuum (PBE) [eV] | -7.184 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -7.318 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -7.050 |
| minhessianeig | -0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.278 |
| Direct band gap (HSE06) [eV] | 1.278 |
| Fermi level wrt. vacuum (HSE) [eV] | -7.769 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -8.408 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -7.130 |
| Interband polarizability (x) [Å] | 3.017 |
| Interband polarizability (y) [Å] | 3.017 |
| Interband polarizability (z) [Å] | 0.325 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -17.591 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 3.919 |
| Spin axis | y |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.033 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.034 |
| Nearest neighbor exchange coupling [meV] | 15.686 |
| Anisotropic exchange (out-of-plane) [meV] | -0.006 |
| Single-ion anisotropy (out-of-plane) [meV] | -0.015 |
| Maximum value of Sz at magnetic sites | 1.000 |
| Number of nearest neighbors | 3 |
| Topology | Trivial |
| Energy above convex hull [eV/atom] | 0.123 |
| Heat of formation [eV/atom] | -0.150 |
