Structure info | |
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Layer group | p6/mmm |
Layer group number | 80 |
Structure origin | exfoliated02-21 |
ICSD id of parent bulk structure | ICSD 20560 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.293 |
Heat of formation [eV/atom] | 0.120 |
Dynamically stable | No |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 80 |
Layer group | p6/mmm |
Space group number (bulk in AA-stacking) | 191 |
Space group (bulk in AA-stacking) | P6/mmm |
Point group | 6/mmm |
Inversion symmetry | Yes |
Structure data | |
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Formula | SCu2 |
Stoichiometry | AB2 |
Number of atoms | 3 |
Unit cell area [Å2] | 14.565 |
Thickness [Å] | 0.000 |
SCu2 (1SCu2-1) | |
---|---|
Heat of formation [eV/atom] | 0.12 |
Energy above convex hull [eV/atom] | 0.29 |
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] | -1.14 |
Cij (N/m) | xx | yy | xy |
xx | 76.56 | 52.61 | -0.03 |
yy | 52.80 | 76.89 | -0.01 |
xy | -0.02 | 0.00 | 23.63 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 23.63 N/m |
Eigenvalue 1 | 24.03 N/m |
Eigenvalue 2 | 129.43 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) | -4.173 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | S | -0.73 |
1 | Cu | 0.36 |
2 | Cu | 0.38 |
Miscellaneous details | |
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Unique ID | 1SCu2-1 |
Number of atoms | 3 |
Number of species | 2 |
Formula | SCu2 |
Reduced formula | SCu2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 14.565 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Cu4S2 |
Old uid | SCu2-7fb87f4f6d70 |
Space group (bulk in AA-stacking) | P6/mmm |
Space group number (bulk in AA-stacking) | 191 |
Point group | 6/mmm |
Inversion symmetry | Yes |
Layer group number | 80 |
Layer group | p6/mmm |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 0.000 |
Miscellaneous details | |
---|---|
Structure origin | exfoliated02-21 |
Band gap (PBE) [eV] | 0.000 |
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 1.184 |
Fermi level wrt. vacuum (PBE) [eV] | -4.173 |
minhessianeig | -1.136 |
Dynamically stable | No |
Energy [eV] | -11.071 |
ICSD id of parent bulk structure | ICSD 20560 |
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] | 0.293 |
Heat of formation [eV/atom] | 0.120 |