| Structure info | |
|---|---|
| Layer group | pmma |
| Layer group number | 41 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.083 |
| Heat of formation [eV/atom] | -0.042 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.100 |
| Band gap (HSE06) [eV] | 1.209 |
| 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 | Cu4Se2 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 22.262 |
| Thickness [Å] | 3.846 |
| Se2Cu4 (2SeCu2-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.04 |
| Energy above convex hull [eV/atom] | 0.08 |
| Monolayers from C2DB | |
|---|---|
| Se2Cu3 (1Se2Cu3-1) | -0.11 eV/atom |
| Se2Cu4 (2SeCu2-1) | -0.11 eV/atom |
| Cu2Se2 (2CuSe-1) | -0.09 eV/atom |
| Cu2Se2 (2CuSe-2) | -0.08 eV/atom |
| Cu2Se2 (2CuSe-3) | -0.07 eV/atom |
| Se5Cu6 (1Se5Cu6-1) | -0.07 eV/atom |
| Se2Cu4, (2SeCu2-2) | -0.04 eV/atom |
| Cu2Se2 (2CuSe-4) | -0.04 eV/atom |
| Cu2Se4 (2CuSe2-1) | -0.00 eV/atom |
| Cu2Se2 (2CuSe-5) | 0.02 eV/atom |
| CuSe2 (1CuSe2-1) | 0.03 eV/atom |
| Cu2Se4 (2CuSe2-2) | 0.10 eV/atom |
| CuSe2 (1CuSe2-2) | 0.12 eV/atom |
| Cu2Se2 (2CuSe-6) | 0.12 eV/atom |
| SeCu2 (1SeCu2-1) | 0.14 eV/atom |
| CuSe2 (1CuSe2-3) | 0.17 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 15.93 | 2.57 | -0.00 |
| yy | 2.06 | 74.52 | 0.00 |
| xy | 0.00 | 0.00 | 13.94 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 13.94 N/m |
| Eigenvalue 1 | 15.84 N/m |
| Eigenvalue 2 | 74.61 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.100 |
| Direct band gap (PBE) | 0.395 |
| Valence band maximum wrt. vacuum (PBE) | -4.730 |
| Conduction band minimum wrt. vacuum (PBE) | -4.630 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.209 |
| Direct band gap (HSE06) | 1.470 |
| Valence band maximum wrt. vacuum (HSE06) | -6.017 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.808 |
| ZCuij | ux | uy | uz |
| Px | 0.57 | -0.00 | -0.00 |
| Py | 0.00 | 1.06 | -0.00 |
| Pz | -0.00 | -0.00 | 0.10 |
| ZCuij | ux | uy | uz |
| Px | 0.53 | -0.00 | 0.57 |
| Py | -0.00 | -0.00 | 0.00 |
| Pz | 0.07 | -0.00 | 0.11 |
| ZSeij | ux | uy | uz |
| Px | -1.10 | 0.00 | 0.00 |
| Py | -0.00 | -1.06 | -0.00 |
| Pz | 0.00 | -0.00 | -0.21 |
| ZCuij | ux | uy | uz |
| Px | 0.57 | -0.00 | 0.00 |
| Py | 0.00 | 1.06 | 0.00 |
| Pz | -0.00 | 0.00 | 0.10 |
| ZCuij | ux | uy | uz |
| Px | 0.53 | -0.00 | -0.57 |
| Py | -0.00 | -0.00 | -0.00 |
| Pz | -0.07 | 0.00 | 0.11 |
| ZSeij | ux | uy | uz |
| Px | -1.10 | 0.00 | -0.00 |
| Py | -0.00 | -1.06 | 0.00 |
| Pz | 0.00 | 0.00 | -0.21 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cu | 0.26 |
| 1 | Cu | 0.26 |
| 2 | Cu | 0.21 |
| 3 | Cu | 0.21 |
| 4 | Se | -0.47 |
| 5 | Se | -0.47 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.893 |
| Interband polarizability (y) [Å] | 4.986 |
| Interband polarizability (z) [Å] | 0.397 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2SeCu2-2 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Cu4Se2 |
| Reduced formula | Cu2Se |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 22.262 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SeCu2/Se2Cu4-f6fe5be7f1aa |
| Old uid | Se2Cu4-92ceaa56d8a0 |
| 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] | 3.846 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 0.100 |
| Direct band gap (PBE) [eV] | 0.395 |
| gap_dir_nosoc | 0.398 |
| Vacuum level [eV] | 2.685 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -4.680 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.730 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.630 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.209 |
| Direct band gap (HSE06) [eV] | 1.470 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.412 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.017 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.808 |
| Interband polarizability (x) [Å] | 2.893 |
| Interband polarizability (y) [Å] | 4.986 |
| Interband polarizability (z) [Å] | 0.397 |
| Energy [eV] | -21.922 |
| 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] | -0.042 |
