Overview: Cu₂Se₄

Structure info
Layer group	c2/m11
Layer group number	18
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.198
Heat of formation [eV/atom]	0.098
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	2.773	-0.000	0.000	Yes
2	0.000	6.757	0.000	Yes
3	0.000	-0.000	18.719	No

Lengths [Å]	2.773	6.757	18.719
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Centered rectangular (oc)
Layer group number	18
Layer group	c2/m11
Space group number (bulk in AA-stacking)	12
Space group (bulk in AA-stacking)	C2/m
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Cu2Se4
Stoichiometry	AB2
Number of atoms	6
Unit cell area [Å2]	18.741
Thickness [Å]	3.226

Stability

Convex hull

Cu2Se4 (2CuSe2-2)
Heat of formation [eV/atom]	0.10
Energy above convex hull [eV/atom]	0.20

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	2CuSe2-2
Number of atoms	6
Number of species	2
Formula	Cu2Se4
Reduced formula	CuSe2
Stoichiometry	AB2
Unit cell area [Å2]	18.741
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/CuSe2/Cu2Se4-614564c8fd69
Old uid	Cu2Se4-150833f87ca3
Space group (bulk in AA-stacking)	C2/m
Space group number (bulk in AA-stacking)	12

Miscellaneous details
Point group	2/m
Inversion symmetry	Yes
Layer group number	18
Layer group	c2/m11
2D Bravais type	Centered rectangular (oc)
Thickness [Å]	3.226
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-20.697
Energy above convex hull [eV/atom]	0.198
Heat of formation [eV/atom]	0.098