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Structure info
Layer group p6mm
Layer group number 77
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.048
Heat of formation [eV/atom] -0.299
Dynamically stable No
Basic properties
Magnetic No
Out-of-plane dipole [e Å/unit cell] 0.022
Band gap (PBE) [eV] 1.427
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 8.289 0.000 0.000 Yes
2 -4.144 7.178 0.000 Yes
3 -0.000 -0.000 18.804 No
Lengths [Å] 8.289 8.289 18.804
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 77
Layer group p6mm
Space group number (bulk in AA-stacking) 183
Space group (bulk in AA-stacking) P6mm
Point group 6mm
Inversion symmetry No
Structure data
Formula Ag6Br6
Stoichiometry AB
Number of atoms 12
Unit cell area [Å2] 59.495
Thickness [Å] 3.720

Ag6Br6 (6AgBr-5)
Heat of formation [eV/atom] -0.30
Energy above convex hull [eV/atom] 0.05
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

materials/AB/6AgBr/5/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.10

Cij (N/m) xx yy xy
xx 10.12 2.98 0.16
yy 2.85 10.16 0.15
xy -0.00 -0.00 7.43
Stiffness tensor eigenvalues
Eigenvalue 0 7.22 N/m
Eigenvalue 1 7.43 N/m
Eigenvalue 2 13.06 N/m

Properties [eV]
Band gap 1.427
Direct band gap 1.427
VBM wrt. vacuum -6.463
CBM wrt. vacuum -5.036
Vacuum level shift 0.066
DOS BZ

Miscellaneous details
Unique ID 6AgBr-5
Number of atoms 12
Number of species 2
Formula Ag6Br6
Reduced formula AgBr
Stoichiometry AB
Unit cell area [Å2] 59.495
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgBr/Ag6Br6-44bddb009d01
Old uid Ag6Br6-831eb9800b5f
Space group (bulk in AA-stacking) P6mm
Space group number (bulk in AA-stacking) 183
Point group 6mm
Inversion symmetry No
Layer group number 77
Layer group p6mm
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.720
Structure origin Wang23
Band gap [eV] 1.427
Miscellaneous details
Direct band gap [eV] 1.427
gap_dir_nosoc 1.517
Vacuum level [eV] 2.551
Fermi level wrt. vacuum [eV] -5.750
VBM wrt. vacuum [eV] -6.463
CBM wrt. vacuum [eV] -5.036
Vacuum level shift [eV] 0.066
Out-of-plane dipole [e Å/unit cell] 0.022
minhessianeig -0.100
Dynamically stable No
Energy [eV] -30.138
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] 0.048
Heat of formation [eV/atom] -0.299