Structure info
Layer group p31m
Layer group number 70
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.021
Heat of formation [eV/atom] -0.326
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.790
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.594 0.000 0.000 Yes
2 -3.797 6.576 0.000 Yes
3 -0.000 -0.000 18.920 No
Lengths [Å] 7.594 7.594 18.920
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 Ag5Br5
Stoichiometry AB
Number of atoms 10
Unit cell area [Å2] 49.940
Thickness [Å] 3.897

Ag5Br5 (5AgBr-1)
Heat of formation [eV/atom] -0.33
Energy above convex hull [eV/atom] 0.02
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/5AgBr/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.12

Cij (N/m) xx yy xy
xx 8.05 4.15 0.01
yy 4.28 7.93 0.00
xy 0.00 0.00 1.94
Stiffness tensor eigenvalues
Eigenvalue 0 1.94 N/m
Eigenvalue 1 3.78 N/m
Eigenvalue 2 12.21 N/m

Key values [eV]
Band gap (PBE) 1.790
Direct band gap (PBE) 1.790
Valence band maximum wrt. vacuum (PBE) -6.049
Conduction band minimum wrt. vacuum (PBE) -4.259
DOS BZ

Miscellaneous details
Unique ID 5AgBr-1
Number of atoms 10
Number of species 2
Formula Ag5Br5
Reduced formula AgBr
Stoichiometry AB
Unit cell area [Å2] 49.940
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgBr/Ag5Br5-f3b08e5f499b
Old uid Ag5Br5-72c7f002e2a6
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] 3.897
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 1.790
Direct band gap (PBE) [eV] 1.790
gap_dir_nosoc 1.843
Vacuum level [eV] 2.474
Fermi level wrt. vacuum (PBE) [eV] -5.154
Valence band maximum wrt. vacuum (PBE) [eV] -6.049
Conduction band minimum wrt. vacuum (PBE) [eV] -4.259
minhessianeig -0.125
Dynamically stable No
Energy [eV] -25.386
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] 0.021
Heat of formation [eV/atom] -0.326