Structure info | |
---|---|
Layer group | p-62m |
Layer group number | 79 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.201 |
Heat of formation [eV/atom] | 0.105 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 79 |
Layer group | p-62m |
Space group number (bulk in AA-stacking) | 189 |
Space group (bulk in AA-stacking) | P-62m |
Point group | -6m2 |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | Cu2I6 |
Stoichiometry | AB3 |
Number of atoms | 8 |
Unit cell area [Å2] | 46.391 |
Thickness [Å] | 3.573 |
Cu2I6 (2CuI3-2) | |
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Heat of formation [eV/atom] | 0.10 |
Energy above convex hull [eV/atom] | 0.20 |
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 |
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 |
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 |
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 |
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 |
Cu2I5 (1Cu2I5-1) | -0.03 eV/atom |
Cu2I6 (2CuI3-1) | 0.05 eV/atom |
CuI2 (1CuI2-3) | 0.09 eV/atom |
Cu2I6, (2CuI3-2) | 0.10 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -3.85 |
Cij (N/m) | xx | yy | xy |
xx | 0.95 | 18.26 | -0.40 |
yy | 34.03 | -11.19 | -0.77 |
xy | -0.00 | 0.00 | -28.10 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -30.78 N/m |
Eigenvalue 1 | -28.10 N/m |
Eigenvalue 2 | 20.54 N/m |
Key values [eV] | |
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Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -5.635 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Cu | 0.47 |
1 | Cu | 0.47 |
2 | I | -0.16 |
3 | I | -0.16 |
4 | I | -0.16 |
5 | I | -0.16 |
6 | I | -0.16 |
7 | I | -0.16 |
Properties | |
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Interband polarizability (x) [Å] | 234.667 |
Interband polarizability (y) [Å] | 234.667 |
Interband polarizability (z) [Å] | 0.452 |
Plasma frequency (x) [eV Å0.5] | 1.794 |
Plasma frequency (y) [eV Å0.5] | 1.794 |
Miscellaneous details | |
---|---|
Unique ID | 2CuI3-2 |
Number of atoms | 8 |
Number of species | 2 |
Formula | Cu2I6 |
Reduced formula | CuI3 |
Stoichiometry | AB3 |
Unit cell area [Å2] | 46.391 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/CuI3/Cu2I6-d9889ff65d48 |
Old uid | Cu2I6-d9889ff65d48 |
Space group (bulk in AA-stacking) | P-62m |
Space group number (bulk in AA-stacking) | 189 |
Point group | -6m2 |
Inversion symmetry | No |
Layer group number | 79 |
Layer group | p-62m |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 3.573 |
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] | 2.832 |
Fermi level wrt. vacuum (PBE) [eV] | -5.635 |
minhessianeig | -3.850 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 234.667 |
Interband polarizability (y) [Å] | 234.667 |
Interband polarizability (z) [Å] | 0.452 |
Plasma frequency (x) [eV Å0.5] | 1.794 |
Plasma frequency (y) [eV Å0.5] | 1.794 |
Energy [eV] | -15.386 |
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] | 0.201 |
Heat of formation [eV/atom] | 0.105 |