Overview: SeAu₂

Structure info
Layer group	p6/mmm
Layer group number	80
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.375
Heat of formation [eV/atom]	0.293
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.763	0.000	0.000	Yes
2	-2.382	4.125	0.000	Yes
3	0.000	0.000	30.000	No

Lengths [Å]	4.763	4.763	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	SeAu2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	19.650
Thickness [Å]	0.000

Stability

Convex hull

SeAu2 (1SeAu2-1)
Heat of formation [eV/atom]	0.29
Energy above convex hull [eV/atom]	0.38

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

Miscellaneous

Miscellaneous details
Unique ID	1SeAu2-1
Number of atoms	3
Number of species	2
Formula	SeAu2
Reduced formula	SeAu2
Stoichiometry	AB2
Unit cell area [Å2]	19.650
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/SeAu2/SeAu2-2efc0e7da641
Old uid	SeAu2-b472bc7a03de
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]	-8.863
Energy above convex hull [eV/atom]	0.375
Heat of formation [eV/atom]	0.293