Structure info
Layer group p2_1/b11
Layer group number 17
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.215
Heat of formation [eV/atom] 0.121
Dynamically stable Unknown
Basic properties
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.262 0.000 0.000 Yes
2 0.000 11.457 0.000 Yes
3 -0.000 -0.000 33.113 No
Lengths [Å] 6.262 11.457 33.113
Angles [°] 90.000 90.000 89.999

Symmetries
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
Formula Se2Cu4S12
Stoichiometry AB2C6
Number of atoms 18
Unit cell area [Å2] 71.746
Thickness [Å] 3.545

Se2Cu4S12 (2SeCu2S6-1)
Heat of formation [eV/atom] 0.12
Energy above convex hull [eV/atom] 0.22
Monolayers from C2DB
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
Bulk crystals from OQMD123
Cu6S6 -0.21 eV/atom
Cu6Se4 -0.15 eV/atom
Cu6Se6 -0.14 eV/atom
Cu2S4 -0.12 eV/atom
Cu2Se4 -0.10 eV/atom
Cu 0.00 eV/atom
S48 0.00 eV/atom
Se3 0.00 eV/atom

Miscellaneous details
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
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
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