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
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

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 Ag2Se2Br2
Stoichiometry ABC
Number of atoms 6
Unit cell area [Å2] 16.097
Thickness [Å] 8.165

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

ABC/2AgBrSe/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -2.91

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

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

ABC/2AgBrSe/1/fermi_surface.png

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

ABC/2AgBrSe/1/rpa-pol-x.png ABC/2AgBrSe/1/rpa-pol-z.png
ABC/2AgBrSe/1/rpa-pol-y.png
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 details
Unique ID 2AgBrSe-1
Number of atoms 6
Number of species 3
Formula Ag2Se2Br2
Reduced formula AgSeBr
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
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