Structure info
Layer group p31m
Layer group number 70
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.041
Heat of formation [eV/atom] -0.307
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.769
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.747 -0.000 0.000 Yes
2 -3.374 5.843 0.000 Yes
3 -0.000 0.000 17.930 No
Lengths [Å] 6.747 6.747 17.930
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 70
Layer group p31m
Space group number (bulk in AA-stacking) 157
Space group (bulk in AA-stacking) P31m
Point group 3m
Inversion symmetry No
Structure data
Formula Ag3Br3
Stoichiometry AB
Number of atoms 6
Unit cell area [Å2] 39.426
Thickness [Å] 2.843

Ag3Br3 (3AgBr-2)
Heat of formation [eV/atom] -0.31
Energy above convex hull [eV/atom] 0.04
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

AB/3AgBr/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.02

Cij (N/m) xx yy xy
xx 4.30 2.59 0.02
yy 2.04 4.64 0.00
xy 0.00 0.00 5.01
Stiffness tensor eigenvalues
Eigenvalue 0 2.17 N/m
Eigenvalue 1 5.01 N/m
Eigenvalue 2 6.77 N/m

Key values [eV]
Band gap (PBE) 1.769
Direct band gap (PBE) 2.020
Valence band maximum wrt. vacuum (PBE) -6.016
Conduction band minimum wrt. vacuum (PBE) -4.247
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 Br -0.42
1 Br -0.42
2 Br -0.37
3 Ag 0.41
4 Ag 0.41
5 Ag 0.41

Miscellaneous details
Unique ID 3AgBr-2
Number of atoms 6
Number of species 2
Formula Ag3Br3
Reduced formula AgBr
Stoichiometry AB
Unit cell area [Å2] 39.426
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgBr/Ag3Br3-0395b5c1ec11
Old uid Ag3Br3-9f1bbfbd12b8
Space group (bulk in AA-stacking) P31m
Space group number (bulk in AA-stacking) 157
Point group 3m
Inversion symmetry No
Layer group number 70
Layer group p31m
2D Bravais type Hexagonal (hp)
Thickness [Å] 2.843
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 1.769
Direct band gap (PBE) [eV] 2.020
gap_dir_nosoc 2.073
Vacuum level [eV] 1.965
Fermi level wrt. vacuum (PBE) [eV] -5.131
Valence band maximum wrt. vacuum (PBE) [eV] -6.016
Conduction band minimum wrt. vacuum (PBE) [eV] -4.247
minhessianeig -0.017
Dynamically stable No
Energy [eV] -15.114
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] 0.041
Heat of formation [eV/atom] -0.307