| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.157 |
| Heat of formation [eV/atom] | 0.112 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 59 |
| Layer group | p-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Point group | -42m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | AgSe2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 8.261 |
| Thickness [Å] | 4.661 |
| AgSe2 (1AgSe2-1) | |
|---|---|
| Heat of formation [eV/atom] | 0.11 |
| Energy above convex hull [eV/atom] | 0.16 |
| Monolayers from C2DB | |
|---|---|
| Se2Ag4 (2SeAg2-1) | -0.09 eV/atom |
| Se8Ag16 (8SeAg2-1) | -0.07 eV/atom |
| Ag4Se4 (4AgSe-1) | -0.02 eV/atom |
| Ag2Se2 (2AgSe-1) | 0.02 eV/atom |
| Ag8Se12 (4Ag2Se3-1) | 0.03 eV/atom |
| Ag2Se4 (2AgSe2-1) | 0.05 eV/atom |
| Ag2Se2 (2AgSe-2) | 0.05 eV/atom |
| Ag2Se2 (2AgSe-3) | 0.06 eV/atom |
| AgSe2, (1AgSe2-1) | 0.11 eV/atom |
| SeAg2 (1SeAg2-1) | 0.15 eV/atom |
| Ag2Se2 (2AgSe-4) | 0.15 eV/atom |
| Ag2Se2 (2AgSe-5) | 0.18 eV/atom |
| Ag2Se4 (2AgSe2-2) | 0.19 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| AgSe2 (1AgSe2-2) | 0.22 eV/atom |
| Ag2Se2 (2AgSe-6) | 0.27 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Ag2 (2Ag-1) | 0.31 eV/atom |
| AgSe2 (1AgSe2-3) | 0.32 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 68.46 | 53.40 | -0.00 |
| yy | 54.02 | 67.60 | -0.00 |
| xy | 0.00 | 0.00 | 4.77 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 4.77 N/m |
| Eigenvalue 1 | 14.32 N/m |
| Eigenvalue 2 | 121.74 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.200 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ag | 0.23 |
| 1 | Se | -0.11 |
| 2 | Se | -0.11 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 91.420 |
| Interband polarizability (y) [Å] | 91.450 |
| Interband polarizability (z) [Å] | 0.556 |
| Plasma frequency (x) [eV Å0.5] | 19.233 |
| Plasma frequency (y) [eV Å0.5] | 19.254 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 40.6 | 2 |
| Mode 3 | 48.6 | 2 |
| Mode 4 | 126.9 | 1 |
| Mode 5 | 174.5 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1AgSe2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | AgSe2 |
| Reduced formula | AgSe2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 8.261 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/AgSe2/AgSe2-1500089b9f63 |
| Old uid | AgSe2-1500089b9f63 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Point group | -42m |
| Inversion symmetry | No |
| Layer group number | 59 |
| Layer group | p-4m2 |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 4.661 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.842 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.200 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 91.420 |
| Interband polarizability (y) [Å] | 91.450 |
| Interband polarizability (z) [Å] | 0.556 |
| Plasma frequency (x) [eV Å0.5] | 19.233 |
| Plasma frequency (y) [eV Å0.5] | 19.254 |
| Energy [eV] | -9.468 |
| 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] | 0.157 |
| Heat of formation [eV/atom] | 0.112 |
