Structure info | |
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Layer group | p2_1/b11 |
Layer group number | 17 |
Structure origin | Lyngby22_LDP |
Stability | |
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Energy above convex hull [eV/atom] | 0.215 |
Heat of formation [eV/atom] | 0.121 |
Dynamically stable | Unknown |
Basic properties | |
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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 | Se2Cu4S12 |
Stoichiometry | AB2C6 |
Number of atoms | 18 |
Unit cell area [Å2] | 71.746 |
Thickness [Å] | 3.545 |
Se2Cu4S12 (2SeCu2S6-1) | |
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Heat of formation [eV/atom] | 0.12 |
Energy above convex hull [eV/atom] | 0.22 |
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 |
Se2Cu3 (1Se2Cu3-1) | -0.11 eV/atom |
Se2Cu4 (2SeCu2-1) | -0.11 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 |
Cu2Se2 (2CuSe-1) | -0.09 eV/atom |
Cu2Se2 (2CuSe-2) | -0.08 eV/atom |
Cu2Se2 (2CuSe-3) | -0.07 eV/atom |
Se5Cu6 (1Se5Cu6-1) | -0.07 eV/atom |
Cu2S2 (2CuS-3) | -0.05 eV/atom |
Se2Cu4 (2SeCu2-2) | -0.04 eV/atom |
Cu2Se2 (2CuSe-4) | -0.04 eV/atom |
Cu2S4 (2CuS2-1) | -0.03 eV/atom |
Cu2S2 (2CuS-4) | -0.00 eV/atom |
Cu2Se4 (2CuSe2-1) | -0.00 eV/atom |
Cu2Se2 (2CuSe-5) | 0.02 eV/atom |
CuSe2 (1CuSe2-1) | 0.03 eV/atom |
Cu2S2 (2CuS-5) | 0.03 eV/atom |
Cu2S2 (2CuS-6) | 0.04 eV/atom |
Cu2Se4 (2CuSe2-2) | 0.10 eV/atom |
SCu2 (1SCu2-1) | 0.12 eV/atom |
Se2Cu4S12, (2SeCu2S6-1) | 0.12 eV/atom |
CuSe2 (1CuSe2-2) | 0.12 eV/atom |
Cu2Se2 (2CuSe-6) | 0.12 eV/atom |
SeCu2 (1SeCu2-1) | 0.14 eV/atom |
Cu4S14 (2Cu2S7-1) | 0.15 eV/atom |
CuS2 (1CuS2-1) | 0.16 eV/atom |
CuSe2 (1CuSe2-3) | 0.17 eV/atom |
Se2 (2Se-1) | 0.21 eV/atom |
CuS2 (1CuS2-2) | 0.22 eV/atom |
SeCu2S3 (1SeCu2S3-1) | 0.24 eV/atom |
Cu2S5 (1Cu2S5-1) | 0.27 eV/atom |
CuS2 (1CuS2-3) | 0.28 eV/atom |
Se2 (2Se-2) | 0.29 eV/atom |
SeCu2S4 (1SeCu2S4-1) | 0.30 eV/atom |
S2 (2S-1) | 0.45 eV/atom |
S2 (2S-2) | 0.62 eV/atom |
Miscellaneous details | |
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Unique ID | 2SeCu2S6-1 |
Number of atoms | 18 |
Number of species | 3 |
Formula | Se2Cu4S12 |
Reduced formula | SeCu2S6 |
Stoichiometry | AB2C6 |
Unit cell area [Å2] | 71.746 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2C6/SeCu2S6/Se2Cu4S12-453c748cbfea |
Old uid | Se2Cu4S12-29697895e2c6 |
Space group (bulk in AA-stacking) | P2_1/c |
Space group number (bulk in AA-stacking) | 14 |
Miscellaneous details | |
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Point group | 2/m |
Inversion symmetry | Yes |
Layer group number | 17 |
Layer group | p2_1/b11 |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 3.545 |
Structure origin | Lyngby22_LDP |
Dynamically stable | Unknown |
Energy [eV] | -68.430 |
Energy above convex hull [eV/atom] | 0.215 |
Heat of formation [eV/atom] | 0.121 |