| Structure info | |
|---|---|
| Layer group | p1 |
| Layer group number | 1 |
| Structure origin | Lyngby22_CDVAE |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.020 |
| Heat of formation [eV/atom] | -0.198 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.911 |
| Band gap (HSE06) [eV] | 3.375 |
| Symmetries | |
|---|---|
| 2D Bravais type | Oblique (mp) |
| Layer group number | 1 |
| Layer group | p1 |
| Space group number (bulk in AA-stacking) | 1 |
| Space group (bulk in AA-stacking) | P1 |
| Point group | 1 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | AgI2Cu |
| Stoichiometry | ABC2 |
| Number of atoms | 4 |
| Unit cell area [Å2] | 19.339 |
| Thickness [Å] | 3.630 |
| AgCuI2 (1AgCuI2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.20 |
| Energy above convex hull [eV/atom] | 0.02 |
| Monolayers from C2DB | |
|---|---|
| Ag2I2 (2AgI-1) | -0.26 eV/atom |
| Ag2I2 (2AgI-2) | -0.25 eV/atom |
| Ag6I6 (6AgI-1) | -0.24 eV/atom |
| Ag5I5 (5AgI-1) | -0.24 eV/atom |
| Ag6I6 (6AgI-2) | -0.23 eV/atom |
| Ag2I2 (2AgI-3) | -0.22 eV/atom |
| Ag6I6 (6AgI-3) | -0.22 eV/atom |
| Ag6I6 (6AgI-4) | -0.21 eV/atom |
| Ag3I3 (3AgI-1) | -0.21 eV/atom |
| Ag3I3 (3AgI-2) | -0.21 eV/atom |
| AgCuI2, (1AgCuI2-1) | -0.20 eV/atom |
| AgI (1AgI-1) | -0.20 eV/atom |
| Ag2I2 (2AgI-4) | -0.19 eV/atom |
| Ag6I8 (2Ag3I4-1) | -0.19 eV/atom |
| I12Ag15 (3I4Ag5-1) | -0.17 eV/atom |
| Cu2I2 (2CuI-1) | -0.17 eV/atom |
| Cu2I2 (2CuI-2) | -0.16 eV/atom |
| Ag6I12 (6AgI2-1) | -0.16 eV/atom |
| Ag2Cu2I6 (2AgCuI3-1) | -0.15 eV/atom |
| Cu3I3 (3CuI-1) | -0.15 eV/atom |
| Ag3I5 (1Ag3I5-1) | -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 |
| Ag2I6 (2AgI3-1) | -0.13 eV/atom |
| Ag4I8 (4AgI2-1) | -0.12 eV/atom |
| Cu2I3 (1Cu2I3-1) | -0.12 eV/atom |
| Cu4I6 (2Cu2I3-1) | -0.12 eV/atom |
| Ag2I4 (2AgI2-1) | -0.12 eV/atom |
| Ag2Cu2I8 (2AgCuI4-1) | -0.11 eV/atom |
| Cu3I6 (3CuI2-1) | -0.11 eV/atom |
| Ag2I6 (2AgI3-2) | -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 |
| Ag4I8 (4AgI2-2) | -0.10 eV/atom |
| Ag4I12 (4AgI3-1) | -0.09 eV/atom |
| Cu3I3 (3CuI-4) | -0.09 eV/atom |
| Cu2I4 (2CuI2-1) | -0.09 eV/atom |
| Cu3I5 (1Cu3I5-1) | -0.09 eV/atom |
| Cu4I4 (4CuI-2) | -0.09 eV/atom |
| CuI (1CuI-1) | -0.08 eV/atom |
| Cu4I8 (4CuI2-1) | -0.08 eV/atom |
| Cu4I8 (4CuI2-2) | -0.08 eV/atom |
| Ag2I4 (2AgI2-2) | -0.08 eV/atom |
| Cu3I4 (1Cu3I4-1) | -0.07 eV/atom |
| AgI3 (1AgI3-1) | -0.07 eV/atom |
| AgI2 (1AgI2-1) | -0.06 eV/atom |
| AgI2 (1AgI2-2) | -0.06 eV/atom |
| Cu2I4 (2CuI2-2) | -0.06 eV/atom |
| Cu4I6 (2Cu2I3-2) | -0.05 eV/atom |
| CuI2 (1CuI2-2) | -0.05 eV/atom |
| Cu2I5 (1Cu2I5-1) | -0.03 eV/atom |
| AgI2 (1AgI2-3) | 0.03 eV/atom |
| Cu2I6 (2CuI3-1) | 0.05 eV/atom |
| Ag2I6 (2AgI3-3) | 0.07 eV/atom |
| Ag2I6 (2AgI3-4) | 0.07 eV/atom |
| CuI2 (1CuI2-3) | 0.09 eV/atom |
| Cu2I6 (2CuI3-2) | 0.10 eV/atom |
| Ag2 (2Ag-1) | 0.31 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | -0.29 | -2.30 | 1.30 |
| Y | -1.59 | -1.03 | 0.81 |
| H | -0.50 | -1.76 | -0.38 |
| C | -0.57 | -1.81 | -0.05 |
| H1 | -0.42 | -1.98 | 0.50 |
| X | -0.41 | -1.57 | 0.38 |
| kVBM | -0.29 | -2.30 | 1.30 |
| xx | yy | xy | |
| Band gap [eV] | -0.24 | 0.68 | -0.34 |
| DCB [eV] | xx | yy | xy |
| Γ | -0.53 | -1.62 | 0.96 |
| Y | -1.80 | 0.33 | 2.50 |
| H | 1.38 | 0.90 | 0.96 |
| C | 1.70 | 0.74 | 0.86 |
| H1 | 1.29 | 0.57 | 0.69 |
| X | 1.92 | 0.97 | 0.77 |
| kCBM | -0.53 | -1.62 | 0.96 |
| Cij (N/m) | xx | yy | xy |
| xx | 10.54 | 2.64 | -0.38 |
| yy | 2.21 | 24.18 | -2.53 |
| xy | -0.16 | -3.84 | 4.08 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 3.61 N/m |
| Eigenvalue 1 | 10.13 N/m |
| Eigenvalue 2 | 25.06 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.05 | 0.07 | -0.03 |
| y | -0.02 | 0.02 | 0.04 |
| z | -0.00 | 0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.02 | -0.03 | 0.02 |
| y | 0.02 | -0.04 | -0.05 |
| z | 0.00 | 0.00 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.911 |
| Direct band gap (PBE) | 1.912 |
| Valence band maximum wrt. vacuum (PBE) | -5.150 |
| Conduction band minimum wrt. vacuum (PBE) | -3.239 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 3.375 |
| Direct band gap (HSE06) | 3.375 |
| Valence band maximum wrt. vacuum (HSE06) | -6.401 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.026 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.42 m0 |
| Max eff. mass | 9.74 m0 |
| DOS eff. mass | 2.01 m0 |
| Crystal coordinates | [0.014, -0.015] |
| Warping parameter | -0.001 |
| Barrier height | 0.0 meV |
| Distance to barrier | 0 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.43 m0 |
| Max eff. mass | 0.56 m0 |
| DOS eff. mass | 0.49 m0 |
| Crystal coordinates | [-0.008, -0.001] |
| Warping parameter | 0.002 |
| Barrier height | 0.0 meV |
| Distance to barrier | 0 Å-1 |
| ZCuij | ux | uy | uz |
| Px | 0.57 | -0.15 | -0.34 |
| Py | -0.13 | 1.24 | -0.02 |
| Pz | -0.10 | -0.02 | 0.23 |
| ZAgij | ux | uy | uz |
| Px | 1.11 | -0.14 | 0.15 |
| Py | -0.08 | 1.18 | -0.01 |
| Pz | 0.04 | -0.02 | 0.25 |
| ZIij | ux | uy | uz |
| Px | -0.91 | 0.18 | 0.12 |
| Py | 0.16 | -1.34 | 0.08 |
| Pz | 0.04 | 0.04 | -0.21 |
| ZIij | ux | uy | uz |
| Px | -0.77 | 0.12 | 0.06 |
| Py | 0.05 | -1.09 | -0.05 |
| Pz | 0.02 | -0.00 | -0.27 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cu | 0.30 |
| 1 | I | -0.28 |
| 2 | Ag | 0.24 |
| 3 | I | -0.27 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.802 |
| Interband polarizability (y) [Å] | 2.245 |
| Interband polarizability (z) [Å] | 0.412 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 2.04 |
| Phonons only (y) | 1.44 |
| Phonons only (z) | 0.03 |
| Total (phonons + electrons) (x) | 3.84 |
| Total (phonons + electrons) (y) | 3.68 |
| Total (phonons + electrons) (z) | 0.45 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1AgCuI2-1 |
| Number of atoms | 4 |
| Number of species | 3 |
| Formula | AgI2Cu |
| Reduced formula | AgI2Cu |
| Stoichiometry | ABC2 |
| Unit cell area [Å2] | 19.339 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/ABC2/AgCuI2/AgCuI2-d0a53d3f0222 |
| Old uid | AgCuI2-6ca5e91587ac |
| Space group (bulk in AA-stacking) | P1 |
| Space group number (bulk in AA-stacking) | 1 |
| Point group | 1 |
| Inversion symmetry | No |
| Layer group number | 1 |
| Layer group | p1 |
| 2D Bravais type | Oblique (mp) |
| Thickness [Å] | 3.630 |
| Structure origin | Lyngby22_CDVAE |
| Band gap (PBE) [eV] | 1.911 |
| Direct band gap (PBE) [eV] | 1.912 |
| gap_dir_nosoc | 1.985 |
| Vacuum level [eV] | 2.970 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.195 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.150 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.239 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 3.375 |
| Direct band gap (HSE06) [eV] | 3.375 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.713 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.401 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.026 |
| Interband polarizability (x) [Å] | 1.802 |
| Interband polarizability (y) [Å] | 2.245 |
| Interband polarizability (z) [Å] | 0.412 |
| Static polarizability (phonons) (x) [Å] | 2.041 |
| Static polarizability (phonons + electrons) (x) [Å] | 3.843 |
| Static polarizability (phonons) (y) [Å] | 1.439 |
| Static polarizability (phonons + electrons) (y) [Å] | 3.684 |
| Static polarizability (phonons) (z) [Å] | 0.033 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.445 |
| Energy [eV] | -10.264 |
| 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] | 0.020 |
| Heat of formation [eV/atom] | -0.198 |
