Structure info
Layer group p3m1
Layer group number 69
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.007
Heat of formation [eV/atom] -0.341
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.410
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.607 0.000 0.000 Yes
2 -3.803 6.588 0.000 Yes
3 0.000 0.000 18.739 No
Lengths [Å] 7.607 7.607 18.739
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 69
Layer group p3m1
Space group number (bulk in AA-stacking) 156
Space group (bulk in AA-stacking) P3m1
Point group 3m
Inversion symmetry No
Structure data
Formula Ag6Br6
Stoichiometry AB
Number of atoms 12
Unit cell area [Å2] 50.110
Thickness [Å] 3.721

Ag6Br6 (6AgBr-1)
Heat of formation [eV/atom] -0.34
Energy above convex hull [eV/atom] 0.01
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/6AgBr/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.11

Cij (N/m) xx yy xy
xx 18.22 13.70 0.02
yy 13.90 17.43 0.01
xy 0.00 0.00 5.88
Stiffness tensor eigenvalues
Eigenvalue 0 4.02 N/m
Eigenvalue 1 5.88 N/m
Eigenvalue 2 31.63 N/m

Key values [eV]
Band gap (PBE) 1.410
Direct band gap (PBE) 1.410
Valence band maximum wrt. vacuum (PBE) -6.177
Conduction band minimum wrt. vacuum (PBE) -4.767
DOS BZ

Miscellaneous details
Unique ID 6AgBr-1
Number of atoms 12
Number of species 2
Formula Ag6Br6
Reduced formula AgBr
Stoichiometry AB
Unit cell area [Å2] 50.110
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgBr/Ag6Br6-49347b03ed79
Old uid Ag6Br6-6f99a95198e9
Space group (bulk in AA-stacking) P3m1
Space group number (bulk in AA-stacking) 156
Point group 3m
Inversion symmetry No
Layer group number 69
Layer group p3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.721
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 1.410
Direct band gap (PBE) [eV] 1.410
gap_dir_nosoc 1.473
Vacuum level [eV] 3.006
Fermi level wrt. vacuum (PBE) [eV] -5.472
Valence band maximum wrt. vacuum (PBE) [eV] -6.177
Conduction band minimum wrt. vacuum (PBE) [eV] -4.767
minhessianeig -0.113
Dynamically stable No
Energy [eV] -30.633
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] 0.007
Heat of formation [eV/atom] -0.341