| Structure info | |
|---|---|
| Layer group | p42_12 |
| Layer group number | 54 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.090 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.251 |
| Band gap (HSE06) [eV] | 2.070 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 54 |
| Layer group | p42_12 |
| Space group number (bulk in AA-stacking) | 90 |
| Space group (bulk in AA-stacking) | P42_12 |
| Point group | 422 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Se2Ag4 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 32.643 |
| Thickness [Å] | 3.051 |
| Se2Ag4 (2SeAg2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.09 |
| Energy above convex hull [eV/atom] | 0.00 |
| 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 | 15.22 | -4.62 | 0.04 |
| yy | -4.89 | 15.46 | 0.04 |
| xy | 0.00 | 0.00 | 19.95 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 10.58 N/m |
| Eigenvalue 1 | 19.95 N/m |
| Eigenvalue 2 | 20.10 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.00 | -0.00 | 0.00 |
| y | 0.00 | 0.00 | 0.00 |
| z | -0.00 | 0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | -0.00 | -0.00 |
| y | -0.00 | 0.00 | -0.00 |
| z | -0.00 | -0.00 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.251 |
| Direct band gap (PBE) | 1.251 |
| Valence band maximum wrt. vacuum (PBE) | -5.550 |
| Conduction band minimum wrt. vacuum (PBE) | -4.300 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.070 |
| Direct band gap (HSE06) | 2.070 |
| Valence band maximum wrt. vacuum (HSE06) | -6.324 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.253 |
| ZAgij | ux | uy | uz |
| Px | 0.77 | 0.44 | -0.47 |
| Py | 0.44 | 0.77 | -0.47 |
| Pz | -0.08 | -0.08 | 0.07 |
| ZAgij | ux | uy | uz |
| Px | 0.77 | 0.44 | 0.47 |
| Py | 0.44 | 0.77 | 0.47 |
| Pz | 0.08 | 0.08 | 0.07 |
| ZSeij | ux | uy | uz |
| Px | -1.54 | -0.34 | 0.00 |
| Py | 0.34 | -1.55 | -0.00 |
| Pz | 0.00 | 0.00 | -0.15 |
| ZAgij | ux | uy | uz |
| Px | 0.77 | -0.44 | 0.47 |
| Py | -0.44 | 0.77 | -0.47 |
| Pz | 0.08 | -0.08 | 0.07 |
| ZAgij | ux | uy | uz |
| Px | 0.77 | -0.44 | -0.47 |
| Py | -0.44 | 0.77 | 0.47 |
| Pz | -0.08 | 0.08 | 0.07 |
| ZSeij | ux | uy | uz |
| Px | -1.54 | 0.34 | -0.00 |
| Py | -0.34 | -1.55 | 0.00 |
| Pz | 0.00 | -0.00 | -0.15 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ag | 0.17 |
| 1 | Ag | 0.17 |
| 2 | Ag | 0.18 |
| 3 | Ag | 0.18 |
| 4 | Se | -0.35 |
| 5 | Se | -0.35 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 3.121 |
| Interband polarizability (y) [Å] | 3.124 |
| Interband polarizability (z) [Å] | 0.309 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.47 |
| Phonons only (y) | 0.47 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 3.59 |
| Total (phonons + electrons) (y) | 3.59 |
| Total (phonons + electrons) (z) | 0.31 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2SeAg2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Se2Ag4 |
| Reduced formula | SeAg2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 32.643 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SeAg2/Se2Ag4-23b5a000956a |
| Old uid | Se2Ag4-34ad9bcd903e |
| Space group (bulk in AA-stacking) | P42_12 |
| Space group number (bulk in AA-stacking) | 90 |
| Point group | 422 |
| Inversion symmetry | No |
| Layer group number | 54 |
| Layer group | p42_12 |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 3.051 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 1.251 |
| Direct band gap (PBE) [eV] | 1.251 |
| gap_dir_nosoc | 1.261 |
| Vacuum level [eV] | 2.406 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.925 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.550 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.300 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.070 |
| Direct band gap (HSE06) [eV] | 2.070 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.289 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.324 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.253 |
| Interband polarizability (x) [Å] | 3.121 |
| Interband polarizability (y) [Å] | 3.124 |
| Interband polarizability (z) [Å] | 0.309 |
| Static polarizability (phonons) (x) [Å] | 0.469 |
| Static polarizability (phonons + electrons) (x) [Å] | 3.590 |
| Static polarizability (phonons) (y) [Å] | 0.471 |
| Static polarizability (phonons + electrons) (y) [Å] | 3.595 |
| Static polarizability (phonons) (z) [Å] | 0.003 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.312 |
| Energy [eV] | -18.863 |
| 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] | 0.000 |
| Heat of formation [eV/atom] | -0.090 |
