Overview: Se₂Au₄

Structure info
Layer group	p42_12
Layer group number	54
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.042
Heat of formation [eV/atom]	-0.040
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.175

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.625	0.000	0.000	Yes
2	-0.000	5.625	0.000	Yes
3	-0.000	-0.000	18.108	No

Lengths [Å]	5.625	5.625	18.108
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	54
Layer group	p42_12
Space group number (bulk in AA-stacking)	90
Space group (bulk in AA-stacking)	P42_12
Point group	422
Inversion symmetry	No

Structure data
Formula	Au4Se2
Stoichiometry	AB2
Number of atoms	6
Unit cell area [Å2]	31.639
Thickness [Å]	3.102

Stability

Convex hull

Se2Au4 (2SeAu2-1)
Heat of formation [eV/atom]	-0.04
Energy above convex hull [eV/atom]	0.04

Monolayers from C2DB
Au4Se4 (4AuSe-1)	-0.12 eV/atom
Au2Se2 (2AuSe-1)	-0.12 eV/atom
Se2Au4, (2SeAu2-1)	-0.04 eV/atom
Au2Se4 (2AuSe2-1)	0.03 eV/atom
Au2Se2 (2AuSe-2)	0.12 eV/atom
AuSe2 (1AuSe2-1)	0.18 eV/atom
Au2Se2 (2AuSe-3)	0.19 eV/atom
Au2Se2 (2AuSe-4)	0.20 eV/atom
AuSe2 (1AuSe2-2)	0.21 eV/atom
Se2 (2Se-1)	0.21 eV/atom
Au2Se2 (2AuSe-5)	0.22 eV/atom
Au2Se2 (2AuSe-6)	0.23 eV/atom
Au2Se2 (2AuSe-7)	0.29 eV/atom
Se2 (2Se-2)	0.29 eV/atom
SeAu2 (1SeAu2-1)	0.29 eV/atom
AuSe2 (1AuSe2-3)	0.36 eV/atom

Bulk crystals from OQMD123
Au2Se2	-0.11 eV/atom
Au	0.00 eV/atom
Se3	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	33.21	15.59	-0.00
yy	15.59	33.21	-0.00
xy	0.00	0.00	24.19

Stiffness tensor eigenvalues
Eigenvalue 0	17.62 N/m
Eigenvalue 1	24.19 N/m
Eigenvalue 2	48.80 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.175
Direct band gap (PBE)	0.243
Valence band maximum wrt. vacuum (PBE)	-4.894
Conduction band minimum wrt. vacuum (PBE)	-4.719

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Au	0.04
1	Au	0.04
2	Au	0.05
3	Au	0.05
4	Se	-0.08
5	Se	-0.08

Berry phase spectrum

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	95.767
Interband polarizability (y) [Å]	95.767
Interband polarizability (z) [Å]	0.329
Plasma frequency (x) [eV Å0.5]	0.002
Plasma frequency (y) [eV Å0.5]	0.002

Miscellaneous

Miscellaneous details
Unique ID	2SeAu2-1
Number of atoms	6
Number of species	2
Formula	Au4Se2
Reduced formula	Au2Se
Stoichiometry	AB2
Unit cell area [Å2]	31.639
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SeAu2/Se2Au4-9ff2fba4a67d
Old uid	Se2Au4-eea706b66f53
Space group (bulk in AA-stacking)	P42_12
Space group number (bulk in AA-stacking)	90
Point group	422
Inversion symmetry	No
Layer group number	54
Layer group	p42_12
2D Bravais type	Square (tp)
Thickness [Å]	3.102
Structure origin	Wang23
Band gap (PBE) [eV]	0.175
Direct band gap (PBE) [eV]	0.243

Miscellaneous details
gap_dir_nosoc	0.000
Vacuum level [eV]	2.619
Fermi level wrt. vacuum (PBE) [eV]	-4.806
Valence band maximum wrt. vacuum (PBE) [eV]	-4.894
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.719
minhessianeig	-0.000
Dynamically stable	Yes
Interband polarizability (x) [Å]	95.767
Interband polarizability (y) [Å]	95.767
Interband polarizability (z) [Å]	0.329
Plasma frequency (x) [eV Å0.5]	0.002
Plasma frequency (y) [eV Å0.5]	0.002
Energy [eV]	-19.726
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]	0.042
Heat of formation [eV/atom]	-0.040