Structure info
Layer group p2_12_12
Layer group number 21
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.013
Heat of formation [eV/atom] -0.334
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.719
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.274 0.003 0.000 Yes
2 -0.004 7.795 0.000 Yes
3 0.000 -0.000 22.039 No
Lengths [Å] 4.274 7.795 22.039
Angles [°] 90.000 90.000 89.994

Symmetries
2D Bravais type Rectangular (op)
Layer group number 21
Layer group p2_12_12
Space group number (bulk in AA-stacking) 18
Space group (bulk in AA-stacking) P2_12_12
Point group 222
Inversion symmetry No
Structure data
Formula Ag6Br6
Stoichiometry AB
Number of atoms 12
Unit cell area [Å2] 33.318
Thickness [Å] 6.948

Ag6Br6 (6AgBr-3)
Heat of formation [eV/atom] -0.33
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/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.15

Cij (N/m) xx yy xy
xx 19.84 4.33 0.01
yy 5.06 13.09 -0.06
xy -0.02 0.01 13.19
Stiffness tensor eigenvalues
Eigenvalue 0 10.69 N/m
Eigenvalue 1 13.19 N/m
Eigenvalue 2 22.23 N/m

Key values [eV]
Band gap (PBE) 1.719
Direct band gap (PBE) 1.719
Valence band maximum wrt. vacuum (PBE) -6.137
Conduction band minimum wrt. vacuum (PBE) -4.418
DOS BZ

Miscellaneous details
Unique ID 6AgBr-3
Number of atoms 12
Number of species 2
Formula Ag6Br6
Reduced formula AgBr
Stoichiometry AB
Unit cell area [Å2] 33.318
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgBr/Ag6Br6-f4202bdf635b
Old uid Ag6Br6-445693a2ec9d
Space group (bulk in AA-stacking) P2_12_12
Space group number (bulk in AA-stacking) 18
Point group 222
Inversion symmetry No
Layer group number 21
Layer group p2_12_12
2D Bravais type Rectangular (op)
Thickness [Å] 6.948
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 1.719
Direct band gap (PBE) [eV] 1.719
gap_dir_nosoc 1.739
Vacuum level [eV] 3.813
Fermi level wrt. vacuum (PBE) [eV] -5.278
Valence band maximum wrt. vacuum (PBE) [eV] -6.137
Conduction band minimum wrt. vacuum (PBE) [eV] -4.418
minhessianeig -0.152
Dynamically stable No
Energy [eV] -30.557
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] 0.013
Heat of formation [eV/atom] -0.334
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