Structure info | |
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Layer group | p-6m2 |
Layer group number | 78 |
Structure origin | original03-18 |
Stability | |
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Energy above convex hull [eV/atom] | 0.301 |
Heat of formation [eV/atom] | 0.160 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | Yes |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 78 |
Layer group | p-6m2 |
Space group number (bulk in AA-stacking) | 187 |
Space group (bulk in AA-stacking) | P-6m2 |
Point group | -6m2 |
Inversion symmetry | No |
Structure data | |
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Formula | CuS2 |
Stoichiometry | AB2 |
Number of atoms | 3 |
Unit cell area [Å2] | 12.107 |
Thickness [Å] | 2.148 |
CuS2 (1CuS2-1) | |
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Heat of formation [eV/atom] | 0.16 |
Energy above convex hull [eV/atom] | 0.30 |
Monolayers from C2DB | |
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S4Cu6 (2S2Cu3-1) | -0.21 eV/atom |
S4Cu6 (2S2Cu3-2) | -0.21 eV/atom |
S2Cu4 (2SCu2-1) | -0.16 eV/atom |
S2Cu4 (2SCu2-2) | -0.13 eV/atom |
S4Cu6 (2S2Cu3-3) | -0.12 eV/atom |
S4Cu6 (2S2Cu3-4) | -0.11 eV/atom |
S6Cu12 (6SCu2-1) | -0.10 eV/atom |
Cu2S2 (2CuS-1) | -0.10 eV/atom |
Cu2S2 (2CuS-2) | -0.09 eV/atom |
Cu2S2 (2CuS-3) | -0.05 eV/atom |
Cu2S4 (2CuS2-1) | -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 |
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] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 45.49 | 23.49 | 0.00 |
yy | 23.27 | 45.43 | -0.01 |
xy | 0.00 | 0.00 | 21.70 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 21.70 N/m |
Eigenvalue 1 | 22.08 N/m |
Eigenvalue 2 | 68.84 N/m |
Property | Value |
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Total magnetic moment [μB] | 0.836 |
Magnetic anisotropy energy, xz [meV/unit cell] | 0.202 |
Magnetic anisotropy energy, yz [meV/unit cell] | 0.202 |
Heisenberg model | Value |
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Nearest neighbor exchange coupling [meV] | 24.707 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Anisotropic exchange (out-of-plane) [meV] | -0.246 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 6 |
Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
---|---|---|---|
0 | Cu | 0.231 | 0.020 |
1 | S | 0.191 | 0.000 |
2 | S | 0.191 | 0.000 |
Property | Value |
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Half-metal gap (PBE) [eV] | 0.938 |
halfmetal_gap_dir | 1.061 |
Key values [eV] | |
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Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.427 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Cu | 0.64 |
1 | S | -0.29 |
2 | S | -0.35 |
Properties | |
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Interband polarizability (x) [Å] | 5.720 |
Interband polarizability (y) [Å] | 5.720 |
Interband polarizability (z) [Å] | 0.310 |
Plasma frequency (x) [eV Å0.5] | 2.888 |
Plasma frequency (y) [eV Å0.5] | 2.888 |
Miscellaneous details | |
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Unique ID | 1CuS2-1 |
Number of atoms | 3 |
Number of species | 2 |
Formula | CuS2 |
Reduced formula | CuS2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 12.107 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/CuS2/CuS2-b31bc1ae1801 |
Old uid | CuS2-b31bc1ae1801 |
Space group (bulk in AA-stacking) | P-6m2 |
Space group number (bulk in AA-stacking) | 187 |
Point group | -6m2 |
Inversion symmetry | No |
Layer group number | 78 |
Layer group | p-6m2 |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 2.148 |
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] | 2.672 |
Fermi level wrt. vacuum (PBE) [eV] | -4.427 |
Miscellaneous details | |
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minhessianeig | -0.000 |
Dynamically stable | Yes |
Interband polarizability (x) [Å] | 5.720 |
Interband polarizability (y) [Å] | 5.720 |
Interband polarizability (z) [Å] | 0.310 |
Plasma frequency (x) [eV Å0.5] | 2.888 |
Plasma frequency (y) [eV Å0.5] | 2.888 |
Energy [eV] | -11.352 |
Magnetic | Yes |
Total magnetic moment [μB] | 0.836 |
Spin axis | y |
Magnetic anisotropy energy, xz [meV/unit cell] | 0.202 |
Magnetic anisotropy energy, yz [meV/unit cell] | 0.202 |
Nearest neighbor exchange coupling [meV] | 24.707 |
Anisotropic exchange (out-of-plane) [meV] | -0.246 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 6 |
Half-metal gap (PBE) [eV] | 0.938 |
halfmetal_gap_dir | 1.061 |
Energy above convex hull [eV/atom] | 0.301 |
Heat of formation [eV/atom] | 0.160 |