Structure info | |
---|---|
Layer group | pmma |
Layer group number | 41 |
Structure origin | Wang23 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.044 |
Heat of formation [eV/atom] | -0.129 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Rectangular (op) |
Layer group number | 41 |
Layer group | pmma |
Space group number (bulk in AA-stacking) | 51 |
Space group (bulk in AA-stacking) | Pmma |
Point group | mmm |
Inversion symmetry | Yes |
Structure data | |
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Formula | S2Cu4 |
Stoichiometry | AB2 |
Number of atoms | 6 |
Unit cell area [Å2] | 15.518 |
Thickness [Å] | 3.979 |
S2Cu4 (2SCu2-2) | |
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Heat of formation [eV/atom] | -0.13 |
Energy above convex hull [eV/atom] | 0.04 |
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 | 42.13 | 24.76 | 6.33 |
yy | 23.73 | 50.68 | -23.07 |
xy | 7.11 | -22.53 | 76.10 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 15.02 N/m |
Eigenvalue 1 | 63.28 N/m |
Eigenvalue 2 | 90.60 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) | -5.173 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Cu | 0.32 |
1 | Cu | 0.32 |
2 | Cu | 0.30 |
3 | Cu | 0.30 |
4 | S | -0.62 |
5 | S | -0.62 |
Miscellaneous details | |
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Unique ID | 2SCu2-2 |
Number of atoms | 6 |
Number of species | 2 |
Formula | S2Cu4 |
Reduced formula | SCu2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 15.518 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SCu2/S2Cu4-3779249a6a36 |
Old uid | S2Cu4-8814073eaf63 |
Space group (bulk in AA-stacking) | Pmma |
Space group number (bulk in AA-stacking) | 51 |
Point group | mmm |
Inversion symmetry | Yes |
Layer group number | 41 |
Layer group | pmma |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 3.979 |
Miscellaneous details | |
---|---|
Structure origin | Wang23 |
Band gap (PBE) [eV] | 0.000 |
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 3.600 |
Fermi level wrt. vacuum (PBE) [eV] | -5.173 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Energy [eV] | -23.634 |
Magnetic | No |
Total magnetic moment [μB] | 0.000 |
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] | 0.044 |
Heat of formation [eV/atom] | -0.129 |