Overview: AgSeBr₂

Structure info
Layer group	pmm2
Layer group number	23
Structure origin	Lyngby22_CDVAE

Stability
Energy above convex hull [eV/atom]	0.251
Heat of formation [eV/atom]	0.028
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	2.736	-0.022	0.000	Yes
2	0.033	5.384	0.000	Yes
3	-0.000	-0.000	20.456	No

Lengths [Å]	2.736	5.384	20.456
Angles [°]	90.000	90.000	90.108

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	23
Layer group	pmm2
Space group number (bulk in AA-stacking)	25
Space group (bulk in AA-stacking)	Pmm2
Point group	mm2
Inversion symmetry	No

Structure data
Formula	AgSeBr2
Stoichiometry	ABC2
Number of atoms	4
Unit cell area [Å2]	14.731
Thickness [Å]	5.456

Stability

Convex hull

AgSeBr2 (1AgSeBr2-1)
Heat of formation [eV/atom]	0.03
Energy above convex hull [eV/atom]	0.25

Monolayers from C2DB
Ag4Br4 (4AgBr-1)	-0.35 eV/atom
Ag4Br4 (4AgBr-2)	-0.34 eV/atom
Ag6Br6 (6AgBr-1)	-0.34 eV/atom
Ag2Br2 (2AgBr-1)	-0.34 eV/atom
Ag2Br2 (2AgBr-2)	-0.34 eV/atom
Ag6Br6 (6AgBr-2)	-0.34 eV/atom
Ag6Br6 (6AgBr-3)	-0.33 eV/atom
Ag2Br2 (2AgBr-3)	-0.33 eV/atom
Ag5Br5 (5AgBr-1)	-0.33 eV/atom
Ag6Br6 (6AgBr-4)	-0.32 eV/atom
Ag8Br8 (8AgBr-1)	-0.32 eV/atom
Ag12Br12 (12AgBr-1)	-0.32 eV/atom
Ag3Br3 (3AgBr-1)	-0.32 eV/atom
Ag2Br2 (2AgBr-4)	-0.31 eV/atom
Ag3Br3 (3AgBr-2)	-0.31 eV/atom
Ag3Br3 (3AgBr-3)	-0.31 eV/atom
Ag2Br2 (2AgBr-5)	-0.30 eV/atom
Ag3Br3 (3AgBr-4)	-0.30 eV/atom
Ag8Br8 (8AgBr-2)	-0.30 eV/atom
Ag8Br8 (8AgBr-3)	-0.30 eV/atom
Ag6Br6 (6AgBr-5)	-0.30 eV/atom
AgBr (1AgBr-1)	-0.30 eV/atom
Ag2Br2 (2AgBr-6)	-0.29 eV/atom
Ag2Br4 (2AgBr2-1)	-0.24 eV/atom
Ag4Br8 (4AgBr2-1)	-0.24 eV/atom
Ag6Br12 (6AgBr2-1)	-0.23 eV/atom
Ag2Br4 (2AgBr2-2)	-0.20 eV/atom
AgBr2 (1AgBr2-1)	-0.19 eV/atom
Ag2Br6 (2AgBr3-1)	-0.19 eV/atom
Ag2Br6 (2AgBr3-2)	-0.19 eV/atom
Ag4Br8 (4AgBr2-2)	-0.19 eV/atom
Ag2Br2Se4 (2AgBrSe2-1)	-0.18 eV/atom
Ag2Br2Se4 (2AgBrSe2-2)	-0.18 eV/atom
Ag2Br6 (2AgBr3-3)	-0.18 eV/atom
Ag4Br4Se4 (4AgBrSe-1)	-0.17 eV/atom
Ag4Br12 (4AgBr3-1)	-0.16 eV/atom
AgBr3 (1AgBr3-1)	-0.16 eV/atom
Ag2Br6 (2AgBr3-4)	-0.15 eV/atom
AgBr2 (1AgBr2-2)	-0.13 eV/atom
AgBr2 (1AgBr2-3)	-0.09 eV/atom
Se2Ag4 (2SeAg2-1)	-0.09 eV/atom
Se8Ag16 (8SeAg2-1)	-0.07 eV/atom
Se2Br5 (1Se2Br5-1)	-0.06 eV/atom
Ag2Br6 (2AgBr3-5)	-0.06 eV/atom
Ag2Br2Se2 (2AgBrSe-1)	-0.03 eV/atom
Ag4Se4 (4AgSe-1)	-0.02 eV/atom
Ag2Br6 (2AgBr3-6)	0.01 eV/atom
Ag2Se2 (2AgSe-1)	0.02 eV/atom
AgSeBr2, (1AgSeBr2-1)	0.03 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
AgBr	-0.32 eV/atom
Ag4Br6	-0.28 eV/atom
Br8Se8	-0.10 eV/atom
Ag8Se4	-0.07 eV/atom
Ag4	0.00 eV/atom
Br4	0.00 eV/atom
Se3	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	1AgSeBr2-1
Number of atoms	4
Number of species	3
Formula	AgSeBr2
Reduced formula	AgSeBr2
Stoichiometry	ABC2
Unit cell area [Å2]	14.731
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/ABC2/AgSeBr2/AgSeBr2-915c50912461
Old uid	AgSeBr2-3aa32a914793
Space group (bulk in AA-stacking)	Pmm2
Space group number (bulk in AA-stacking)	25

Miscellaneous details
Point group	mm2
Inversion symmetry	No
Layer group number	23
Layer group	pmm2
2D Bravais type	Rectangular (op)
Thickness [Å]	5.456
Structure origin	Lyngby22_CDVAE
Dynamically stable	Unknown
Energy [eV]	-9.379
Energy above convex hull [eV/atom]	0.251
Heat of formation [eV/atom]	0.028