Structure info | |
---|---|
Layer group | pmmn |
Layer group number | 46 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.193 |
Heat of formation [eV/atom] | 0.046 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Rectangular (op) |
Layer group number | 46 |
Layer group | pmmn |
Space group number (bulk in AA-stacking) | 59 |
Space group (bulk in AA-stacking) | Pmmn |
Point group | mmm |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | I2Cu2S2 |
Stoichiometry | ABC |
Number of atoms | 6 |
Unit cell area [Å2] | 16.624 |
Thickness [Å] | 6.307 |
Cu2I2S2 (2CuIS-1) | |
---|---|
Heat of formation [eV/atom] | 0.05 |
Energy above convex hull [eV/atom] | 0.19 |
Monolayers from C2DB | |
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S4Cu6 (2S2Cu3-1) | -0.21 eV/atom |
S4Cu6 (2S2Cu3-2) | -0.21 eV/atom |
Cu2I2 (2CuI-1) | -0.17 eV/atom |
S2Cu4 (2SCu2-1) | -0.16 eV/atom |
Cu2I2 (2CuI-2) | -0.16 eV/atom |
Cu3I3 (3CuI-1) | -0.15 eV/atom |
Cu5I5 (5CuI-1) | -0.14 eV/atom |
Cu6I6 (6CuI-1) | -0.14 eV/atom |
Cu4I4 (4CuI-1) | -0.13 eV/atom |
Cu2I2S4 (2CuIS2-1) | -0.13 eV/atom |
S2Cu4 (2SCu2-2) | -0.13 eV/atom |
CuI2 (1CuI2-1) | -0.13 eV/atom |
S4Cu6 (2S2Cu3-3) | -0.12 eV/atom |
Cu2I3 (1Cu2I3-1) | -0.12 eV/atom |
Cu4I6 (2Cu2I3-1) | -0.12 eV/atom |
S4Cu6 (2S2Cu3-4) | -0.11 eV/atom |
Cu4I4S4 (4CuIS-1) | -0.11 eV/atom |
Cu3I6 (3CuI2-1) | -0.11 eV/atom |
S6Cu12 (6SCu2-1) | -0.10 eV/atom |
Cu9I11 (1Cu9I11-1) | -0.10 eV/atom |
Cu6I6 (6CuI-2) | -0.10 eV/atom |
Cu2S2 (2CuS-1) | -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 |
Cu3I5 (1Cu3I5-1) | -0.09 eV/atom |
Cu2S2 (2CuS-2) | -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 |
Cu3I4 (1Cu3I4-1) | -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 |
Cu2S2 (2CuS-3) | -0.05 eV/atom |
Cu2S4 (2CuS2-1) | -0.03 eV/atom |
Cu2I5 (1Cu2I5-1) | -0.03 eV/atom |
Cu2S2 (2CuS-4) | -0.00 eV/atom |
Cu2S2 (2CuS-5) | 0.03 eV/atom |
Cu2S2 (2CuS-6) | 0.04 eV/atom |
Cu2I2S2, (2CuIS-1) | 0.05 eV/atom |
Cu2I6 (2CuI3-1) | 0.05 eV/atom |
CuI2 (1CuI2-3) | 0.09 eV/atom |
Cu2I6 (2CuI3-2) | 0.10 eV/atom |
SCu2 (1SCu2-1) | 0.12 eV/atom |
Cu4S14 (2Cu2S7-1) | 0.15 eV/atom |
CuS2 (1CuS2-1) | 0.16 eV/atom |
CuS2 (1CuS2-2) | 0.22 eV/atom |
Cu2S5 (1Cu2S5-1) | 0.27 eV/atom |
CuS2 (1CuS2-3) | 0.28 eV/atom |
S2 (2S-1) | 0.45 eV/atom |
S2 (2S-2) | 0.62 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.07 |
Cij (N/m) | xx | yy | xy |
xx | 47.20 | 5.84 | -0.00 |
yy | -1.41 | 38.80 | -0.00 |
xy | 0.00 | 0.00 | 5.92 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 5.92 N/m |
Eigenvalue 1 | 39.93 N/m |
Eigenvalue 2 | 46.06 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -5.644 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Cu | 0.59 |
1 | Cu | 0.58 |
2 | S | -0.41 |
3 | S | -0.41 |
4 | I | -0.17 |
5 | I | -0.17 |
Properties | |
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Interband polarizability (x) [Å] | 79.456 |
Interband polarizability (y) [Å] | 45.424 |
Interband polarizability (z) [Å] | 0.781 |
Plasma frequency (x) [eV Å0.5] | 9.218 |
Plasma frequency (y) [eV Å0.5] | 10.356 |
Miscellaneous details | |
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Unique ID | 2CuIS-1 |
Number of atoms | 6 |
Number of species | 3 |
Formula | I2Cu2S2 |
Reduced formula | ICuS |
Stoichiometry | ABC |
Unit cell area [Å2] | 16.624 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/CuIS/Cu2I2S2-1bb033244b0a |
Old uid | Cu2I2S2-1bb033244b0a |
Space group (bulk in AA-stacking) | Pmmn |
Space group number (bulk in AA-stacking) | 59 |
Point group | mmm |
Inversion symmetry | Yes |
Layer group number | 46 |
Layer group | pmmn |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 6.307 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.000 |
Miscellaneous details | |
---|---|
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 4.088 |
Fermi level wrt. vacuum (PBE) [eV] | -5.644 |
minhessianeig | -0.073 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 79.456 |
Interband polarizability (y) [Å] | 45.424 |
Interband polarizability (z) [Å] | 0.781 |
Plasma frequency (x) [eV Å0.5] | 9.218 |
Plasma frequency (y) [eV Å0.5] | 10.356 |
Energy [eV] | -18.192 |
Magnetic | No |
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] | 0.193 |
Heat of formation [eV/atom] | 0.046 |