| Structure info | |
|---|---|
| Layer group | p2_1/b11 |
| Layer group number | 17 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.003 |
| Heat of formation [eV/atom] | -0.148 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.646 |
| Band gap (HSE06) [eV] | 1.212 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| Space group number (bulk in AA-stacking) | 14 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | I4Cu4Se4 |
| Stoichiometry | ABC |
| Number of atoms | 12 |
| Unit cell area [Å2] | 45.879 |
| Thickness [Å] | 4.723 |
| Cu4I4Se4 (4CuISe-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.15 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Cu2I2 (2CuI-1) | -0.17 eV/atom |
| Cu2I2 (2CuI-2) | -0.16 eV/atom |
| Cu3I3 (3CuI-1) | -0.15 eV/atom |
| Cu4I4Se4, (4CuISe-1) | -0.15 eV/atom |
| Cu2I2Se4 (2CuISe2-1) | -0.14 eV/atom |
| Cu5I5 (5CuI-1) | -0.14 eV/atom |
| Cu6I6 (6CuI-1) | -0.14 eV/atom |
| Cu4I4 (4CuI-1) | -0.13 eV/atom |
| CuI2 (1CuI2-1) | -0.13 eV/atom |
| Cu2I3 (1Cu2I3-1) | -0.12 eV/atom |
| Cu4I6 (2Cu2I3-1) | -0.12 eV/atom |
| Se2Cu3 (1Se2Cu3-1) | -0.11 eV/atom |
| Se2Cu4 (2SeCu2-1) | -0.11 eV/atom |
| Cu3I6 (3CuI2-1) | -0.11 eV/atom |
| Cu9I11 (1Cu9I11-1) | -0.10 eV/atom |
| Cu6I6 (6CuI-2) | -0.10 eV/atom |
| Cu3I3 (3CuI-2) | -0.10 eV/atom |
| Cu6I6 (6CuI-3) | -0.10 eV/atom |
| Cu3I3 (3CuI-3) | -0.10 eV/atom |
| Cu3I3 (3CuI-4) | -0.09 eV/atom |
| Cu2I4 (2CuI2-1) | -0.09 eV/atom |
| SeCu2I2 (1SeCu2I2-1) | -0.09 eV/atom |
| Cu3I5 (1Cu3I5-1) | -0.09 eV/atom |
| Cu2Se2 (2CuSe-1) | -0.09 eV/atom |
| Cu4I4 (4CuI-2) | -0.09 eV/atom |
| CuI (1CuI-1) | -0.08 eV/atom |
| Cu2Se2 (2CuSe-2) | -0.08 eV/atom |
| Cu4I8 (4CuI2-1) | -0.08 eV/atom |
| Cu4I8 (4CuI2-2) | -0.08 eV/atom |
| Cu3I4 (1Cu3I4-1) | -0.07 eV/atom |
| Cu2Se2 (2CuSe-3) | -0.07 eV/atom |
| Se5Cu6 (1Se5Cu6-1) | -0.07 eV/atom |
| Cu2I4 (2CuI2-2) | -0.06 eV/atom |
| Cu4I6 (2Cu2I3-2) | -0.05 eV/atom |
| CuI2 (1CuI2-2) | -0.05 eV/atom |
| Se2Cu4 (2SeCu2-2) | -0.04 eV/atom |
| Cu2Se2 (2CuSe-4) | -0.04 eV/atom |
| Cu2I5 (1Cu2I5-1) | -0.03 eV/atom |
| Cu2I2Se2 (2CuISe-1) | -0.00 eV/atom |
| Cu2Se4 (2CuSe2-1) | -0.00 eV/atom |
| Cu2Se2 (2CuSe-5) | 0.02 eV/atom |
| CuSe2 (1CuSe2-1) | 0.03 eV/atom |
| Cu2I6 (2CuI3-1) | 0.05 eV/atom |
| CuI2 (1CuI2-3) | 0.09 eV/atom |
| Cu2Se4 (2CuSe2-2) | 0.10 eV/atom |
| Cu2I6 (2CuI3-2) | 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 |
| DVB [eV] | xx | yy | xy |
| Γ | -1.65 | -1.48 | -0.00 |
| X | -0.36 | -1.73 | -0.00 |
| S | -0.16 | -0.97 | -0.00 |
| Y | -0.68 | -0.53 | -0.01 |
| kVBM | -1.48 | -1.85 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | 0.47 | -0.36 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -0.84 | -1.64 | -0.00 |
| X | -1.28 | -2.36 | -0.01 |
| S | -1.00 | -0.62 | -0.00 |
| Y | -1.21 | -2.41 | -0.01 |
| kCBM | -1.01 | -2.20 | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 26.78 | 8.56 | -0.03 |
| yy | 7.92 | 31.34 | -0.04 |
| xy | -0.00 | -0.00 | 26.76 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 20.51 N/m |
| Eigenvalue 1 | 26.76 N/m |
| Eigenvalue 2 | 37.60 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.646 |
| Direct band gap (PBE) | 0.711 |
| Valence band maximum wrt. vacuum (PBE) | -5.876 |
| Conduction band minimum wrt. vacuum (PBE) | -5.230 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.212 |
| Direct band gap (HSE06) | 1.265 |
| Valence band maximum wrt. vacuum (HSE06) | -6.805 |
| Conduction band minimum wrt. vacuum (HSE06) | -5.594 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.00 m0 |
| Max eff. mass | 1.64 m0 |
| DOS eff. mass | 1.21 m0 |
| Crystal coordinates | [0.000, 0.181] |
| Warping parameter | -0.021 |
| Barrier height | > 8.0 meV |
| Distance to barrier | > 0.0095 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.51 m0 |
| Max eff. mass | 1.93 m0 |
| DOS eff. mass | 1.01 m0 |
| Crystal coordinates | [0.000, 0.395] |
| Warping parameter | 0.031 |
| Barrier height | > 4.3 meV |
| Distance to barrier | > 0.0095 Å-1 |
| ZSeij | ux | uy | uz |
| Px | 0.75 | 1.31 | 1.20 |
| Py | 1.15 | 1.08 | -0.64 |
| Pz | 0.07 | -0.05 | 0.06 |
| ZSeij | ux | uy | uz |
| Px | 0.75 | 1.31 | 1.20 |
| Py | 1.15 | 1.08 | -0.64 |
| Pz | 0.07 | -0.05 | 0.06 |
| ZCuij | ux | uy | uz |
| Px | 0.87 | -1.29 | -0.97 |
| Py | -0.83 | 0.49 | 0.01 |
| Pz | -0.01 | 0.02 | 0.10 |
| ZCuij | ux | uy | uz |
| Px | 0.87 | -1.29 | -0.97 |
| Py | -0.83 | 0.49 | 0.01 |
| Pz | -0.01 | 0.02 | 0.10 |
| ZIij | ux | uy | uz |
| Px | -1.62 | 0.36 | -0.24 |
| Py | -0.03 | -1.57 | -0.41 |
| Pz | -0.06 | -0.00 | -0.16 |
| ZIij | ux | uy | uz |
| Px | -1.62 | 0.36 | -0.24 |
| Py | -0.03 | -1.57 | -0.41 |
| Pz | -0.06 | -0.00 | -0.16 |
| ZSeij | ux | uy | uz |
| Px | 0.75 | -1.31 | 1.21 |
| Py | -1.15 | 1.08 | 0.64 |
| Pz | 0.07 | 0.05 | 0.06 |
| ZSeij | ux | uy | uz |
| Px | 0.75 | -1.31 | 1.21 |
| Py | -1.15 | 1.08 | 0.64 |
| Pz | 0.07 | 0.05 | 0.06 |
| ZCuij | ux | uy | uz |
| Px | 0.87 | 1.29 | -0.97 |
| Py | 0.83 | 0.49 | -0.01 |
| Pz | -0.01 | -0.02 | 0.10 |
| ZCuij | ux | uy | uz |
| Px | 0.87 | 1.29 | -0.97 |
| Py | 0.83 | 0.49 | -0.01 |
| Pz | -0.01 | -0.02 | 0.10 |
| ZIij | ux | uy | uz |
| Px | -1.62 | -0.36 | -0.24 |
| Py | 0.03 | -1.57 | 0.41 |
| Pz | -0.06 | 0.00 | -0.16 |
| ZIij | ux | uy | uz |
| Px | -1.62 | -0.36 | -0.24 |
| Py | 0.03 | -1.57 | 0.41 |
| Pz | -0.06 | 0.00 | -0.16 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Se | -0.15 |
| 1 | Se | -0.15 |
| 2 | Se | -0.15 |
| 3 | Se | -0.15 |
| 4 | Cu | 0.45 |
| 5 | Cu | 0.45 |
| 6 | Cu | 0.45 |
| 7 | Cu | 0.45 |
| 8 | I | -0.30 |
| 9 | I | -0.30 |
| 10 | I | -0.30 |
| 11 | I | -0.30 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4CuISe-1 |
| Number of atoms | 12 |
| Number of species | 3 |
| Formula | I4Cu4Se4 |
| Reduced formula | ICuSe |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 45.879 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC/CuISe/Cu4I4Se4-45a5e4073d87 |
| Old uid | Cu4I4Se4-7a8fd5b8781b |
| Space group (bulk in AA-stacking) | P2_1/c |
| Space group number (bulk in AA-stacking) | 14 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 4.723 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 0.646 |
| Direct band gap (PBE) [eV] | 0.711 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.783 |
| Vacuum level [eV] | 1.987 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.553 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.876 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.230 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.212 |
| Direct band gap (HSE06) [eV] | 1.265 |
| Fermi level wrt. vacuum (HSE) [eV] | -6.200 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.805 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -5.594 |
| Energy [eV] | -36.328 |
| 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] | 0.003 |
| Heat of formation [eV/atom] | -0.148 |
