Overview: SeCu₂

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

Repeat: 1234   Download: 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

Crystal structure

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	Cu2Se
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	15.921
Thickness [Å]	0.000

Stability

Convex hull

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

Miscellaneous details
Unique ID	1SeCu2-1
Number of atoms	3
Number of species	2
Formula	Cu2Se
Reduced formula	Cu2Se
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