Structure info
Layer group p6/mmm
Layer group number 80
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.261
Heat of formation [eV/atom] 0.137
Dynamically stable Unknown
Basic properties
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.288 0.000 0.000 Yes
2 -2.144 3.713 0.000 Yes
3 0.000 0.000 30.000 No
Lengths [Å] 4.288 4.287 30.000
Angles [°] 90.000 90.000 119.998

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
Formula SeCu2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 15.921
Thickness [Å] 0.000

SeCu2 (1SeCu2-1)
Heat of formation [eV/atom] 0.14
Energy above convex hull [eV/atom] 0.26
Monolayers from C2DB
Se2Cu3 (1Se2Cu3-1) -0.11 eV/atom
Se2Cu4 (2SeCu2-1) -0.11 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
Se2Cu4 (2SeCu2-2) -0.04 eV/atom
Cu2Se2 (2CuSe-4) -0.04 eV/atom
Cu2Se4 (2CuSe2-1) -0.00 eV/atom
Cu2Se2 (2CuSe-5) 0.02 eV/atom
CuSe2 (1CuSe2-1) 0.03 eV/atom
Cu2Se4 (2CuSe2-2) 0.10 eV/atom
CuSe2 (1CuSe2-2) 0.12 eV/atom
Cu2Se2 (2CuSe-6) 0.12 eV/atom
SeCu2, (1SeCu2-1) 0.14 eV/atom
CuSe2 (1CuSe2-3) 0.17 eV/atom
Se2 (2Se-1) 0.21 eV/atom
Se2 (2Se-2) 0.29 eV/atom
Bulk crystals from OQMD123
Cu6Se4 -0.15 eV/atom
Cu6Se6 -0.14 eV/atom
Cu2Se4 -0.10 eV/atom
Cu 0.00 eV/atom
Se3 0.00 eV/atom

Miscellaneous details
Unique ID 1SeCu2-1
Number of atoms 3
Number of species 2
Formula SeCu2
Reduced formula SeCu2
Stoichiometry AB2
Unit cell area [Å2] 15.921
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/SeCu2/SeCu2-1f1b96ae75c0
Old uid SeCu2-1f1b96ae75c0
Space group (bulk in AA-stacking) P6/mmm
Space group number (bulk in AA-stacking) 191
Miscellaneous details
Point group 6/mmm
Inversion symmetry Yes
Layer group number 80
Layer group p6/mmm
2D Bravais type Hexagonal (hp)
Thickness [Å] 0.000
Structure origin Lyngby22_LDP
Dynamically stable Unknown
Energy [eV] -10.425
Energy above convex hull [eV/atom] 0.261
Heat of formation [eV/atom] 0.137
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