Structure info | |
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Layer group | p-31m |
Layer group number | 71 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.143 |
Heat of formation [eV/atom] | 0.047 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | Yes |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 71 |
Layer group | p-31m |
Space group number (bulk in AA-stacking) | 162 |
Space group (bulk in AA-stacking) | P-31m |
Point group | -3m |
Inversion symmetry | Yes |
Structure data | |
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Formula | Cu2I6 |
Stoichiometry | AB3 |
Number of atoms | 8 |
Unit cell area [Å2] | 40.229 |
Thickness [Å] | 3.314 |
Cu2I6 (2CuI3-1) | |
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Heat of formation [eV/atom] | 0.05 |
Energy above convex hull [eV/atom] | 0.14 |
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] | -2.04 |
Cij (N/m) | xx | yy | xy |
xx | 1.19 | 7.01 | 0.70 |
yy | 4.36 | 4.01 | 0.37 |
xy | 0.00 | 0.00 | -2.68 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -3.10 N/m |
Eigenvalue 1 | -2.68 N/m |
Eigenvalue 2 | 8.30 N/m |
Property | Value |
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Total magnetic moment [μB] | -1.723 |
Magnetic anisotropy energy, xz [meV/unit cell] | -7.083 |
Magnetic anisotropy energy, yz [meV/unit cell] | -7.274 |
Heisenberg model | Value |
---|---|
Nearest neighbor exchange coupling [meV] | -23.492 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Anisotropic exchange (out-of-plane) [meV] | 0.006 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 3 |
Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
---|---|---|---|
0 | Cu | -0.224 | 0.001 |
1 | Cu | -0.224 | 0.001 |
2 | I | -0.119 | -0.028 |
3 | I | -0.119 | -0.028 |
4 | I | -0.119 | -0.028 |
5 | I | -0.119 | -0.028 |
6 | I | -0.119 | -0.028 |
7 | I | -0.119 | -0.028 |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -5.726 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Cu | 0.49 |
1 | Cu | 0.49 |
2 | I | -0.16 |
3 | I | -0.17 |
4 | I | -0.16 |
5 | I | -0.16 |
6 | I | -0.17 |
7 | I | -0.16 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 83.847 |
Interband polarizability (y) [Å] | 83.847 |
Interband polarizability (z) [Å] | 0.679 |
Plasma frequency (x) [eV Å0.5] | 3.250 |
Plasma frequency (y) [eV Å0.5] | 3.250 |
Miscellaneous details | |
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Unique ID | 2CuI3-1 |
Number of atoms | 8 |
Number of species | 2 |
Formula | Cu2I6 |
Reduced formula | CuI3 |
Stoichiometry | AB3 |
Unit cell area [Å2] | 40.229 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/CuI3/Cu2I6-dd2d9e4896ee |
Old uid | Cu2I6-dd2d9e4896ee |
Space group (bulk in AA-stacking) | P-31m |
Space group number (bulk in AA-stacking) | 162 |
Point group | -3m |
Inversion symmetry | Yes |
Layer group number | 71 |
Layer group | p-31m |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 3.314 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.000 |
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 3.327 |
Miscellaneous details | |
---|---|
Fermi level wrt. vacuum (PBE) [eV] | -5.726 |
minhessianeig | -2.042 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 83.847 |
Interband polarizability (y) [Å] | 83.847 |
Interband polarizability (z) [Å] | 0.679 |
Plasma frequency (x) [eV Å0.5] | 3.250 |
Plasma frequency (y) [eV Å0.5] | 3.250 |
Energy [eV] | -15.850 |
Magnetic | Yes |
Total magnetic moment [μB] | -1.723 |
Spin axis | z |
Magnetic anisotropy energy, xz [meV/unit cell] | -7.083 |
Magnetic anisotropy energy, yz [meV/unit cell] | -7.274 |
Nearest neighbor exchange coupling [meV] | -23.492 |
Anisotropic exchange (out-of-plane) [meV] | 0.006 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 3 |
Energy above convex hull [eV/atom] | 0.143 |
Heat of formation [eV/atom] | 0.047 |