Overview: Ag₂Se₄

Structure info
Layer group	c2/m11
Layer group number	18
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.236
Heat of formation [eV/atom]	0.191
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	2.733	-0.000	0.000	Yes
2	-0.000	7.565	0.000	Yes
3	0.000	-0.000	18.719	No

Lengths [Å]	2.733	7.565	18.719
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Centered rectangular (oc)
Layer group number	18
Layer group	c2/m11
Space group number (bulk in AA-stacking)	12
Space group (bulk in AA-stacking)	C2/m
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Ag2Se4
Stoichiometry	AB2
Number of atoms	6
Unit cell area [Å2]	20.671
Thickness [Å]	3.552

Stability

Convex hull

Ag2Se4 (2AgSe2-2)
Heat of formation [eV/atom]	0.19
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	2AgSe2-2
Number of atoms	6
Number of species	2
Formula	Ag2Se4
Reduced formula	AgSe2
Stoichiometry	AB2
Unit cell area [Å2]	20.671
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/AgSe2/Ag2Se4-262800257f84
Old uid	Ag2Se4-c28da4ce787d
Space group (bulk in AA-stacking)	C2/m
Space group number (bulk in AA-stacking)	12

Miscellaneous details
Point group	2/m
Inversion symmetry	Yes
Layer group number	18
Layer group	c2/m11
2D Bravais type	Centered rectangular (oc)
Thickness [Å]	3.552
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-18.465
Energy above convex hull [eV/atom]	0.236
Heat of formation [eV/atom]	0.191