Overview: Ag₂Br₂Se₂

Structure info
Layer group	pmmn
Layer group number	46
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.212
Heat of formation [eV/atom]	-0.027
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.292	-0.000	0.000	Yes
2	0.000	3.751	0.000	Yes
3	-0.000	0.000	21.342	No

Lengths [Å]	4.292	3.751	21.342
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	46
Layer group	pmmn
Space group number (bulk in AA-stacking)	59
Space group (bulk in AA-stacking)	Pmmn
Point group	mmm
Inversion symmetry	Yes

Structure data
Formula	Ag2Br2Se2
Stoichiometry	ABC
Number of atoms	6
Unit cell area [Å2]	16.097
Thickness [Å]	8.165

Stability

Convex hull

Ag2Br2Se2 (2AgBrSe-1)
Heat of formation [eV/atom]	-0.03
Energy above convex hull [eV/atom]	0.21

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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-2.91

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	11.48	5.39	-0.00
yy	7.49	36.44	-0.00
xy	0.00	0.00	-24.58

Stiffness tensor eigenvalues
Eigenvalue 0	-24.58 N/m
Eigenvalue 1	9.96 N/m
Eigenvalue 2	37.97 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-6.345

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ag	0.43
1	Ag	0.43
2	Se	-0.11
3	Se	-0.11
4	Br	-0.32
5	Br	-0.32

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	12.026
Interband polarizability (y) [Å]	19.169
Interband polarizability (z) [Å]	0.807
Plasma frequency (x) [eV Å0.5]	8.257
Plasma frequency (y) [eV Å0.5]	12.621

Miscellaneous

Miscellaneous details
Unique ID	2AgBrSe-1
Number of atoms	6
Number of species	3
Formula	Ag2Br2Se2
Reduced formula	AgBrSe
Stoichiometry	ABC
Unit cell area [Å2]	16.097
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC/AgBrSe/Ag2Br2Se2-bb959bac6ec5
Old uid	Ag2Br2Se2-bb959bac6ec5
Space group (bulk in AA-stacking)	Pmmn
Space group number (bulk in AA-stacking)	59
Point group	mmm
Inversion symmetry	Yes
Layer group number	46
Layer group	pmmn
2D Bravais type	Rectangular (op)
Thickness [Å]	8.165
Structure origin	original03-18
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	4.576
Fermi level wrt. vacuum (PBE) [eV]	-6.345
minhessianeig	-2.910
Dynamically stable	No
Interband polarizability (x) [Å]	12.026
Interband polarizability (y) [Å]	19.169
Interband polarizability (z) [Å]	0.807
Plasma frequency (x) [eV Å0.5]	8.257
Plasma frequency (y) [eV Å0.5]	12.621
Energy [eV]	-15.973
Magnetic	No
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]	0.212
Heat of formation [eV/atom]	-0.027