| Structure info | |
|---|---|
| Layer group | cm2e |
| Layer group number | 36 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.083 |
| Heat of formation [eV/atom] | 0.029 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.528 |
| Symmetries | |
|---|---|
| 2D Bravais type | Centered rectangular (oc) |
| Layer group number | 36 |
| Layer group | cm2e |
| Space group number (bulk in AA-stacking) | 39 |
| Space group (bulk in AA-stacking) | Aem2 |
| Point group | mm2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Ag8Se12 |
| Stoichiometry | A2B3 |
| Number of atoms | 20 |
| Unit cell area [Å2] | 65.874 |
| Thickness [Å] | 4.643 |
| Ag8Se12 (4Ag2Se3-1) | |
|---|---|
| Heat of formation [eV/atom] | 0.03 |
| Energy above convex hull [eV/atom] | 0.08 |
| 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] | -0.04 |
| Cij (N/m) | xx | yy | xy |
| xx | 46.48 | 5.87 | 0.00 |
| yy | 5.75 | 14.82 | 0.00 |
| xy | -0.00 | -0.00 | 13.06 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 13.06 N/m |
| Eigenvalue 1 | 13.79 N/m |
| Eigenvalue 2 | 47.51 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.528 |
| Direct band gap (PBE) | 0.528 |
| Valence band maximum wrt. vacuum (PBE) | -5.387 |
| Conduction band minimum wrt. vacuum (PBE) | -4.860 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4Ag2Se3-1 |
| Number of atoms | 20 |
| Number of species | 2 |
| Formula | Ag8Se12 |
| Reduced formula | Ag2Se3 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 65.874 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/Ag2Se3/Ag8Se12-deaccb24f6a5 |
| Old uid | Ag8Se12-adcd7408dfaf |
| Space group (bulk in AA-stacking) | Aem2 |
| Space group number (bulk in AA-stacking) | 39 |
| Point group | mm2 |
| Inversion symmetry | No |
| Layer group number | 36 |
| Layer group | cm2e |
| 2D Bravais type | Centered rectangular (oc) |
| Thickness [Å] | 4.643 |
| Structure origin | Wang23 |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 0.528 |
| Direct band gap (PBE) [eV] | 0.528 |
| gap_dir_nosoc | 0.532 |
| Vacuum level [eV] | 3.819 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.124 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.387 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.860 |
| minhessianeig | -0.035 |
| Dynamically stable | No |
| Energy [eV] | -63.928 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.000 |
| 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] | 0.083 |
| Heat of formation [eV/atom] | 0.029 |
