Overview: AgCu₂Se₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.072
Heat of formation [eV/atom]	-0.058
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.979	-0.000	0.000	Yes
2	-1.989	3.446	0.000	Yes
3	0.000	-0.000	19.272	No

Lengths [Å]	3.979	3.979	19.272
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	72
Layer group	p-3m1
Space group number (bulk in AA-stacking)	164
Space group (bulk in AA-stacking)	P-3m1
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	AgCu2Se2
Stoichiometry	AB2C2
Number of atoms	5
Unit cell area [Å2]	13.710
Thickness [Å]	4.238

Stability

Convex hull

AgCu2Se2 (1AgCu2Se2-1)
Heat of formation [eV/atom]	-0.06
Energy above convex hull [eV/atom]	0.07

Monolayers from C2DB
Se2Cu3 (1Se2Cu3-1)	-0.11 eV/atom
Se2Cu4 (2SeCu2-1)	-0.11 eV/atom
Se2Ag4 (2SeAg2-1)	-0.09 eV/atom
Cu2Se2 (2CuSe-1)	-0.09 eV/atom
Cu2Se2 (2CuSe-2)	-0.08 eV/atom
Ag2Cu2Se2 (2AgCuSe-1)	-0.07 eV/atom
Cu2Se2 (2CuSe-3)	-0.07 eV/atom
Se8Ag16 (8SeAg2-1)	-0.07 eV/atom
Se5Cu6 (1Se5Cu6-1)	-0.07 eV/atom
Ag2Cu2Se2 (2AgCuSe-2)	-0.06 eV/atom
AgCu2Se2, (1AgCu2Se2-1)	-0.06 eV/atom
Se2Cu4 (2SeCu2-2)	-0.04 eV/atom
Cu2Se2 (2CuSe-4)	-0.04 eV/atom
Ag4Se4 (4AgSe-1)	-0.02 eV/atom
Cu2Se4 (2CuSe2-1)	-0.00 eV/atom
Cu2Se2 (2CuSe-5)	0.02 eV/atom
Ag2Se2 (2AgSe-1)	0.02 eV/atom
CuSe2 (1CuSe2-1)	0.03 eV/atom
Ag8Se12 (4Ag2Se3-1)	0.03 eV/atom
AgCuSe2 (1AgCuSe2-1)	0.03 eV/atom
Ag2Se4 (2AgSe2-1)	0.05 eV/atom
Ag2Se2 (2AgSe-2)	0.05 eV/atom
Ag2Se2 (2AgSe-3)	0.06 eV/atom
AgCuSe2 (1AgCuSe2-2)	0.08 eV/atom
Cu2Se4 (2CuSe2-2)	0.10 eV/atom
AgSe2 (1AgSe2-1)	0.11 eV/atom
CuSe2 (1CuSe2-2)	0.12 eV/atom
Cu2Se2 (2CuSe-6)	0.12 eV/atom
SeCu2 (1SeCu2-1)	0.14 eV/atom
SeAg2 (1SeAg2-1)	0.15 eV/atom
Ag2Se2 (2AgSe-4)	0.15 eV/atom
CuSe2 (1CuSe2-3)	0.17 eV/atom
Ag2Se2 (2AgSe-5)	0.18 eV/atom
Ag2Se4 (2AgSe2-2)	0.19 eV/atom
Se2 (2Se-1)	0.21 eV/atom
AgSe2 (1AgSe2-2)	0.22 eV/atom
Ag2Se2 (2AgSe-6)	0.27 eV/atom
Se2 (2Se-2)	0.29 eV/atom
Ag2 (2Ag-1)	0.31 eV/atom
AgSe2 (1AgSe2-3)	0.32 eV/atom

Bulk crystals from OQMD123
Cu6Se4	-0.15 eV/atom
Cu6Se6	-0.14 eV/atom
Cu2Se4	-0.10 eV/atom
Ag8Se4	-0.07 eV/atom
Ag4	0.00 eV/atom
Cu	0.00 eV/atom
Se3	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.06

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	59.02	40.95	0.14
yy	41.24	58.40	0.26
xy	0.00	0.00	7.34

Stiffness tensor eigenvalues
Eigenvalue 0	7.34 N/m
Eigenvalue 1	17.61 N/m
Eigenvalue 2	99.81 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-5.568

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Cu	0.33
1	Cu	0.33
2	Se	-0.43
3	Se	-0.43
4	Ag	0.20

Miscellaneous

Miscellaneous details
Unique ID	1AgCu2Se2-1
Number of atoms	5
Number of species	3
Formula	AgCu2Se2
Reduced formula	AgCu2Se2
Stoichiometry	AB2C2
Unit cell area [Å2]	13.710
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2C2/AgCu2Se2/AgCu2Se2-fbda93210009
Old uid	AgCu2Se2-ce54679041b2
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164
Point group	-3m
Inversion symmetry	Yes
Layer group number	72
Layer group	p-3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	4.238

Miscellaneous details
Structure origin	Wang23
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	4.059
Fermi level wrt. vacuum (PBE) [eV]	-5.568
minhessianeig	-0.056
Dynamically stable	No
Energy [eV]	-17.450
Magnetic	No
Total magnetic moment [μB]	0.000
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	0.000
Magnetic anisotropy energy, yz [meV/unit cell]	0.000
Energy above convex hull [eV/atom]	0.072
Heat of formation [eV/atom]	-0.058