Structure info | |
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Layer group | p2_1/b11 |
Layer group number | 17 |
Structure origin | Wang23 |
Stability | |
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Energy above convex hull [eV/atom] | 0.085 |
Heat of formation [eV/atom] | -0.123 |
Dynamically stable | No |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
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2D Bravais type | Rectangular (op) |
Layer group number | 17 |
Layer group | p2_1/b11 |
Space group number (bulk in AA-stacking) | 14 |
Space group (bulk in AA-stacking) | P2_1/c |
Point group | 2/m |
Inversion symmetry | Yes |
Structure data | |
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Formula | S4Cu6 |
Stoichiometry | A2B3 |
Number of atoms | 10 |
Unit cell area [Å2] | 39.135 |
Thickness [Å] | 2.684 |
S4Cu6 (2S2Cu3-3) | |
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Heat of formation [eV/atom] | -0.12 |
Energy above convex hull [eV/atom] | 0.08 |
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] | -0.02 |
Cij (N/m) | xx | yy | xy |
xx | 10.27 | 6.45 | -0.00 |
yy | 6.33 | 49.10 | -0.00 |
xy | 0.00 | 0.00 | 17.76 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 9.25 N/m |
Eigenvalue 1 | 17.76 N/m |
Eigenvalue 2 | 50.12 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) | -5.439 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | S | -0.62 |
1 | S | -0.62 |
2 | S | -0.62 |
3 | S | -0.62 |
4 | Cu | 0.44 |
5 | Cu | 0.44 |
6 | Cu | 0.44 |
7 | Cu | 0.44 |
8 | Cu | 0.37 |
9 | Cu | 0.37 |
Miscellaneous details | |
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Unique ID | 2S2Cu3-3 |
Number of atoms | 10 |
Number of species | 2 |
Formula | S4Cu6 |
Reduced formula | S2Cu3 |
Stoichiometry | A2B3 |
Unit cell area [Å2] | 39.135 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/S2Cu3/S4Cu6-8b5a25e9403c |
Old uid | S4Cu6-c320b4c17033 |
Space group (bulk in AA-stacking) | P2_1/c |
Space group number (bulk in AA-stacking) | 14 |
Point group | 2/m |
Inversion symmetry | Yes |
Layer group number | 17 |
Layer group | p2_1/b11 |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 2.684 |
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] | 2.640 |
Fermi level wrt. vacuum (PBE) [eV] | -5.439 |
minhessianeig | -0.019 |
Dynamically stable | No |
Energy [eV] | -39.594 |
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] | 0.085 |
Heat of formation [eV/atom] | -0.123 |