Structure info | |
---|---|
Layer group | pmmn |
Layer group number | 46 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.148 |
Heat of formation [eV/atom] | -0.003 |
Dynamically stable | No |
Basic properties | |
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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 | Cu2I2Se2 |
Stoichiometry | ABC |
Number of atoms | 6 |
Unit cell area [Å2] | 17.840 |
Thickness [Å] | 6.549 |
Cu2I2Se2 (2CuISe-1) | |
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Heat of formation [eV/atom] | -0.00 |
Energy above convex hull [eV/atom] | 0.15 |
Monolayers from C2DB | |
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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] | -0.15 |
Cij (N/m) | xx | yy | xy |
xx | 32.46 | 17.75 | 0.00 |
yy | 13.52 | 60.43 | 0.00 |
xy | 0.00 | 0.00 | 1.97 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 1.97 N/m |
Eigenvalue 1 | 25.58 N/m |
Eigenvalue 2 | 67.32 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -5.638 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Cu | 0.45 |
1 | Cu | 0.45 |
2 | Se | -0.23 |
3 | Se | -0.23 |
4 | I | -0.22 |
5 | I | -0.22 |
Properties | |
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Interband polarizability (x) [Å] | 153.655 |
Interband polarizability (y) [Å] | 66.430 |
Interband polarizability (z) [Å] | 0.761 |
Plasma frequency (x) [eV Å0.5] | 7.387 |
Plasma frequency (y) [eV Å0.5] | 8.781 |
Miscellaneous details | |
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Unique ID | 2CuISe-1 |
Number of atoms | 6 |
Number of species | 3 |
Formula | Cu2I2Se2 |
Reduced formula | CuISe |
Stoichiometry | ABC |
Unit cell area [Å2] | 17.840 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/CuISe/Cu2I2Se2-ab1add9e617c |
Old uid | Cu2I2Se2-ab1add9e617c |
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] | 6.549 |
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] | 4.141 |
Fermi level wrt. vacuum (PBE) [eV] | -5.638 |
minhessianeig | -0.149 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 153.655 |
Interband polarizability (y) [Å] | 66.430 |
Interband polarizability (z) [Å] | 0.761 |
Plasma frequency (x) [eV Å0.5] | 7.387 |
Plasma frequency (y) [eV Å0.5] | 8.781 |
Energy [eV] | -17.294 |
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] | 0.148 |
Heat of formation [eV/atom] | -0.003 |