Structure info
Layer group p2/m11
Layer group number 14
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.033
Heat of formation [eV/atom] -0.156
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.157
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.100 -0.000 0.000 Yes
2 -0.000 6.404 0.000 Yes
3 -0.000 0.000 18.099 No
Lengths [Å] 4.100 6.404 18.099
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 14
Layer group p2/m11
Space group number (bulk in AA-stacking) 10
Space group (bulk in AA-stacking) P2/m
Point group 2/m
Inversion symmetry Yes
Structure data
Formula AgBr3
Stoichiometry AB3
Number of atoms 4
Unit cell area [Å2] 26.258
Thickness [Å] 3.086

AgBr3 (1AgBr3-1)
Heat of formation [eV/atom] -0.16
Energy above convex hull [eV/atom] 0.03
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
Ag2Br6 (2AgBr3-3) -0.18 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
Ag2Br6 (2AgBr3-5) -0.06 eV/atom
Ag2Br6 (2AgBr3-6) 0.01 eV/atom
Ag2 (2Ag-1) 0.31 eV/atom
Bulk crystals from OQMD123
AgBr -0.32 eV/atom
Ag4Br6 -0.28 eV/atom
Ag4 0.00 eV/atom
Br4 0.00 eV/atom

AB3/1AgBr3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.59

Cij (N/m) xx yy xy
xx 15.04 1.42 0.41
yy 0.74 2.25 -0.09
xy -0.00 -0.00 -0.96
Stiffness tensor eigenvalues
Eigenvalue 0 -0.96 N/m
Eigenvalue 1 2.17 N/m
Eigenvalue 2 15.13 N/m

Key values [eV]
Band gap (PBE) 1.157
Direct band gap (PBE) 1.229
Valence band maximum wrt. vacuum (PBE) -5.775
Conduction band minimum wrt. vacuum (PBE) -4.619
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 Br -0.24
1 Br -0.24
2 Br -0.01
3 Ag 0.49

Miscellaneous details
Unique ID 1AgBr3-1
Number of atoms 4
Number of species 2
Formula AgBr3
Reduced formula AgBr3
Stoichiometry AB3
Unit cell area [Å2] 26.258
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/AgBr3/AgBr3-0fe7ccaa0dc2
Old uid AgBr3-d15e3ac70c4b
Space group (bulk in AA-stacking) P2/m
Space group number (bulk in AA-stacking) 10
Point group 2/m
Inversion symmetry Yes
Layer group number 14
Layer group p2/m11
2D Bravais type Rectangular (op)
Thickness [Å] 3.086
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 1.157
Direct band gap (PBE) [eV] 1.229
gap_dir_nosoc 1.235
Vacuum level [eV] 1.983
Fermi level wrt. vacuum (PBE) [eV] -5.197
Valence band maximum wrt. vacuum (PBE) [eV] -5.775
Conduction band minimum wrt. vacuum (PBE) [eV] -4.619
minhessianeig -0.590
Dynamically stable No
Energy [eV] -8.217
Magnetic No
Total magnetic moment [μB] 0.000
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] 0.033
Heat of formation [eV/atom] -0.156