Overview: S₄Cu₆

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

Stability
Energy above convex hull [eV/atom]	0.002
Heat of formation [eV/atom]	-0.205
Dynamically stable	Yes

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	6.621	0.109	0.000	Yes
2	-0.057	3.820	0.000	Yes
3	0.000	0.000	19.333	No

Lengths [Å]	6.622	3.820	19.333
Angles [°]	90.000	90.000	89.918

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	S4Cu6
Stoichiometry	A2B3
Number of atoms	10
Unit cell area [Å2]	25.294
Thickness [Å]	4.351

Stability

Convex hull

S4Cu6 (2S2Cu3-2)
Heat of formation [eV/atom]	-0.21
Energy above convex hull [eV/atom]	0.00

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
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
Cu2S2 (2CuS-3)	-0.05 eV/atom
Cu2S4 (2CuS2-1)	-0.03 eV/atom
Cu2S2 (2CuS-4)	-0.00 eV/atom
Cu2S2 (2CuS-5)	0.03 eV/atom
Cu2S2 (2CuS-6)	0.04 eV/atom
SCu2 (1SCu2-1)	0.12 eV/atom
Cu4S14 (2Cu2S7-1)	0.15 eV/atom
CuS2 (1CuS2-1)	0.16 eV/atom
CuS2 (1CuS2-2)	0.22 eV/atom
Cu2S5 (1Cu2S5-1)	0.27 eV/atom
CuS2 (1CuS2-3)	0.28 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
Cu2S4	-0.12 eV/atom
Cu	0.00 eV/atom
S48	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	85.56	55.64	0.56
yy	55.27	84.03	-0.12
xy	0.58	-0.06	19.27

Stiffness tensor eigenvalues
Eigenvalue 0	19.25 N/m
Eigenvalue 1	29.36 N/m
Eigenvalue 2	140.26 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)	-5.404

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Cu	0.49
1	Cu	0.49
2	Cu	0.49
3	Cu	0.49
4	Cu	0.34
5	Cu	0.34
6	S	-0.66
7	S	-0.66
8	S	-0.66
9	S	-0.66

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	13.862
Interband polarizability (y) [Å]	14.393
Interband polarizability (z) [Å]	0.492
Plasma frequency (x) [eV Å0.5]	8.285
Plasma frequency (y) [eV Å0.5]	8.304

Miscellaneous

Miscellaneous details
Unique ID	2S2Cu3-2
Number of atoms	10
Number of species	2
Formula	S4Cu6
Reduced formula	S2Cu3
Stoichiometry	A2B3
Unit cell area [Å2]	25.294
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/S2Cu3/S4Cu6-4fd256056708
Old uid	S4Cu6-f309fd88e311
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]	4.351
Structure origin	Wang23
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	3.637
Fermi level wrt. vacuum (PBE) [eV]	-5.404
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	13.862
Interband polarizability (y) [Å]	14.393
Interband polarizability (z) [Å]	0.492
Plasma frequency (x) [eV Å0.5]	8.285
Plasma frequency (y) [eV Å0.5]	8.304
Energy [eV]	-40.424
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]	0.002
Heat of formation [eV/atom]	-0.205