Overview: SeAg₂

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

Stability
Energy above convex hull [eV/atom]	0.236
Heat of formation [eV/atom]	0.146
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.777	0.000	0.000	Yes
2	-2.388	4.137	0.000	Yes
3	0.000	-0.000	30.000	No

Lengths [Å]	4.777	4.777	30.000
Angles [°]	90.000	90.000	119.999

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	Ag2Se
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	19.762
Thickness [Å]	0.000

Stability

Convex hull

SeAg2 (1SeAg2-1)
Heat of formation [eV/atom]	0.15
Energy above convex hull [eV/atom]	0.24

Monolayers from C2DB
Se2Ag4 (2SeAg2-1)	-0.09 eV/atom
Se8Ag16 (8SeAg2-1)	-0.07 eV/atom
Ag4Se4 (4AgSe-1)	-0.02 eV/atom
Ag2Se2 (2AgSe-1)	0.02 eV/atom
Ag8Se12 (4Ag2Se3-1)	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
AgSe2 (1AgSe2-1)	0.11 eV/atom
SeAg2, (1SeAg2-1)	0.15 eV/atom
Ag2Se2 (2AgSe-4)	0.15 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
Ag8Se4	-0.07 eV/atom
Ag4	0.00 eV/atom
Se3	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	1SeAg2-1
Number of atoms	3
Number of species	2
Formula	Ag2Se
Reduced formula	Ag2Se
Stoichiometry	AB2
Unit cell area [Å2]	19.762
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/SeAg2/SeAg2-c656fb8f4c8b
Old uid	SeAg2-7c1d281dcefb
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]	-8.725
Energy above convex hull [eV/atom]	0.236
Heat of formation [eV/atom]	0.146