| Structure info | |
|---|---|
| Layer group | pmma |
| Layer group number | 41 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.123 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.580 |
| Band gap (HSE06) [eV] | 1.100 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 41 |
| Layer group | pmma |
| Space group number (bulk in AA-stacking) | 51 |
| Space group (bulk in AA-stacking) | Pmma |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Au4Se4 |
| Stoichiometry | AB |
| Number of atoms | 8 |
| Unit cell area [Å2] | 28.063 |
| Thickness [Å] | 4.885 |
| Au4Se4 (4AuSe-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.12 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Au4Se4, (4AuSe-1) | -0.12 eV/atom |
| Au2Se2 (2AuSe-1) | -0.12 eV/atom |
| Se2Au4 (2SeAu2-1) | -0.04 eV/atom |
| Au2Se4 (2AuSe2-1) | 0.03 eV/atom |
| Au2Se2 (2AuSe-2) | 0.12 eV/atom |
| AuSe2 (1AuSe2-1) | 0.18 eV/atom |
| Au2Se2 (2AuSe-3) | 0.19 eV/atom |
| Au2Se2 (2AuSe-4) | 0.20 eV/atom |
| AuSe2 (1AuSe2-2) | 0.21 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Au2Se2 (2AuSe-5) | 0.22 eV/atom |
| Au2Se2 (2AuSe-6) | 0.23 eV/atom |
| Au2Se2 (2AuSe-7) | 0.29 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| SeAu2 (1SeAu2-1) | 0.29 eV/atom |
| AuSe2 (1AuSe2-3) | 0.36 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 5.07 | 3.74 | 0.10 |
| yy | 3.11 | 57.78 | 0.08 |
| xy | -0.13 | 0.00 | 3.95 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 3.96 N/m |
| Eigenvalue 1 | 4.83 N/m |
| Eigenvalue 2 | 58.00 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.580 |
| Direct band gap (PBE) | 1.332 |
| Valence band maximum wrt. vacuum (PBE) | -5.198 |
| Conduction band minimum wrt. vacuum (PBE) | -4.618 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.100 |
| Direct band gap (HSE06) | 1.991 |
| Valence band maximum wrt. vacuum (HSE06) | -5.591 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.491 |
| ZAuij | ux | uy | uz |
| Px | 0.46 | 0.00 | 0.00 |
| Py | 0.00 | 3.22 | 0.00 |
| Pz | -0.00 | -0.00 | -0.07 |
| ZAuij | ux | uy | uz |
| Px | -0.00 | 0.00 | 0.06 |
| Py | 0.00 | -0.13 | -0.00 |
| Pz | 0.04 | -0.00 | 0.18 |
| ZSeij | ux | uy | uz |
| Px | -0.23 | -0.00 | -0.01 |
| Py | -0.00 | -1.55 | 0.00 |
| Pz | 0.01 | 0.00 | -0.05 |
| ZSeij | ux | uy | uz |
| Px | -0.23 | -0.00 | 0.01 |
| Py | -0.00 | -1.55 | -0.00 |
| Pz | -0.01 | -0.00 | -0.05 |
| ZAuij | ux | uy | uz |
| Px | 0.46 | 0.00 | 0.00 |
| Py | 0.00 | 3.22 | -0.00 |
| Pz | -0.00 | 0.00 | -0.07 |
| ZAuij | ux | uy | uz |
| Px | -0.00 | 0.00 | -0.06 |
| Py | 0.00 | -0.13 | 0.00 |
| Pz | -0.04 | 0.00 | 0.18 |
| ZSeij | ux | uy | uz |
| Px | -0.23 | -0.00 | -0.01 |
| Py | -0.00 | -1.55 | 0.00 |
| Pz | 0.01 | 0.00 | -0.05 |
| ZSeij | ux | uy | uz |
| Px | -0.23 | -0.00 | 0.01 |
| Py | -0.00 | -1.55 | -0.00 |
| Pz | -0.01 | -0.00 | -0.05 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Au | 0.14 |
| 1 | Au | 0.14 |
| 2 | Au | 0.01 |
| 3 | Au | -0.00 |
| 4 | Se | -0.07 |
| 5 | Se | -0.07 |
| 6 | Se | -0.07 |
| 7 | Se | -0.07 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 3.457 |
| Interband polarizability (y) [Å] | 6.986 |
| Interband polarizability (z) [Å] | 0.513 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.02 |
| Phonons only (y) | 0.72 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 3.48 |
| Total (phonons + electrons) (y) | 7.71 |
| Total (phonons + electrons) (z) | 0.52 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4AuSe-1 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Au4Se4 |
| Reduced formula | AuSe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 28.063 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AuSe/Au4Se4-0b5fe24b415f |
| Old uid | Au4Se4-6d6b1c395901 |
| Space group (bulk in AA-stacking) | Pmma |
| Space group number (bulk in AA-stacking) | 51 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 41 |
| Layer group | pmma |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 4.885 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 0.580 |
| Direct band gap (PBE) [eV] | 1.332 |
| gap_dir_nosoc | 1.414 |
| Vacuum level [eV] | 3.594 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.908 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.198 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.618 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.100 |
| Direct band gap (HSE06) [eV] | 1.991 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.041 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.591 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.491 |
| Interband polarizability (x) [Å] | 3.457 |
| Interband polarizability (y) [Å] | 6.986 |
| Interband polarizability (z) [Å] | 0.513 |
| Static polarizability (phonons) (x) [Å] | 0.022 |
| Static polarizability (phonons + electrons) (x) [Å] | 3.478 |
| Static polarizability (phonons) (y) [Å] | 0.725 |
| Static polarizability (phonons + electrons) (y) [Å] | 7.710 |
| Static polarizability (phonons) (z) [Å] | 0.003 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.517 |
| Energy [eV] | -27.435 |
| 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] | -0.123 |
