| Structure info | |
|---|---|
| Layer group | p2_1/b11 |
| Layer group number | 17 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.364 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| Space group number (bulk in AA-stacking) | 14 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag2Cl4 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 27.963 |
| Thickness [Å] | 2.744 |
| Ag2Cl4 (2AgCl2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.36 |
| Energy above convex hull [eV/atom] | 0.00 |
| 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] | -8.95 |
| Cij (N/m) | xx | yy | xy |
| xx | 6.68 | 1.60 | 0.02 |
| yy | 2.17 | 21.05 | 0.03 |
| xy | 0.00 | 0.01 | 9.95 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 6.44 N/m |
| Eigenvalue 1 | 9.95 N/m |
| Eigenvalue 2 | 21.29 N/m |
| Total magnetic moment [μB] | 1.550 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -1.389 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.018 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Ag | 0.284 | 0.026 |
| 1 | Ag | 0.284 | 0.026 |
| 2 | Cl | 0.117 | 0.001 |
| 3 | Cl | 0.117 | 0.001 |
| 4 | Cl | 0.117 | 0.001 |
| 5 | Cl | 0.117 | 0.001 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -6.711 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ag | 0.76 |
| 1 | Ag | 0.76 |
| 2 | Cl | -0.38 |
| 3 | Cl | -0.38 |
| 4 | Cl | -0.38 |
| 5 | Cl | -0.38 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgCl2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Ag2Cl4 |
| Reduced formula | AgCl2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 27.963 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/AgCl2/Ag2Cl4-456ac7a81529 |
| Old uid | Ag2Cl4-d8be0655d8d9 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Space group number (bulk in AA-stacking) | 14 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 2.744 |
| Miscellaneous details | |
|---|---|
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 1.480 |
| Fermi level wrt. vacuum (PBE) [eV] | -6.711 |
| minhessianeig | -8.947 |
| Dynamically stable | No |
| Energy [eV] | -15.003 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 1.550 |
| Spin axis | y |
| Magnetic anisotropy energy, xz [meV/unit cell] | -1.389 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.018 |
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.364 |
