Structure info
Layer group cm2e
Layer group number 36
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.025
Heat of formation [eV/atom] -0.323
Dynamically stable Unknown
Basic properties
Magnetic No
Band gap (PBE) [eV] 2.511
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 14.422 0.000 0.000 Yes
2 0.000 7.273 0.000 Yes
3 -0.000 -0.000 19.691 No
Lengths [Å] 14.422 7.273 19.691
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Centered rectangular (oc)
Layer group number 36
Layer group cm2e
Space group number (bulk in AA-stacking) 39
Space group (bulk in AA-stacking) Aem2
Point group mm2
Inversion symmetry No
Structure data
Formula Ag12Br12
Stoichiometry AB
Number of atoms 24
Unit cell area [Å2] 104.883
Thickness [Å] 4.623

Ag12Br12 (12AgBr-1)
Heat of formation [eV/atom] -0.32
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

Cij (N/m) xx yy xy
xx 4.67 4.04 -0.00
yy 3.64 6.72 0.00
xy -0.00 -0.00 8.39
Stiffness tensor eigenvalues
Eigenvalue 0 1.73 N/m
Eigenvalue 1 8.39 N/m
Eigenvalue 2 9.66 N/m

Key values [eV]
Band gap (PBE) 2.511
Direct band gap (PBE) 2.511
Valence band maximum wrt. vacuum (PBE) -6.332
Conduction band minimum wrt. vacuum (PBE) -3.821
DOS BZ

Miscellaneous details
Unique ID 12AgBr-1
Number of atoms 24
Number of species 2
Formula Ag12Br12
Reduced formula AgBr
Stoichiometry AB
Unit cell area [Å2] 104.883
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgBr/Ag12Br12-9877b17e9355
Old uid Ag12Br12-1a9bf6506600
Space group (bulk in AA-stacking) Aem2
Space group number (bulk in AA-stacking) 39
Point group mm2
Inversion symmetry No
Layer group number 36
Layer group cm2e
2D Bravais type Centered rectangular (oc)
Thickness [Å] 4.623
Miscellaneous details
Structure origin Wang23
Band gap (PBE) [eV] 2.511
Direct band gap (PBE) [eV] 2.511
gap_dir_nosoc 2.526
Vacuum level [eV] 2.684
Fermi level wrt. vacuum (PBE) [eV] -5.077
Valence band maximum wrt. vacuum (PBE) [eV] -6.332
Conduction band minimum wrt. vacuum (PBE) [eV] -3.821
Dynamically stable Unknown
Energy [eV] -60.839
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] 0.025
Heat of formation [eV/atom] -0.323