Structure info
Layer group cm2e
Layer group number 36
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.046
Heat of formation [eV/atom] -0.301
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.798
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 8.829 0.000 0.000 Yes
2 0.000 15.483 0.000 Yes
3 -0.000 0.000 16.958 No
Lengths [Å] 8.829 15.483 16.958
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 Ag8Br8
Stoichiometry AB
Number of atoms 16
Unit cell area [Å2] 136.702
Thickness [Å] 1.762

Ag8Br8 (8AgBr-2)
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

AB/8AgBr/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.30

Cij (N/m) xx yy xy
xx 6.29 2.12 -0.00
yy 1.33 7.58 0.00
xy 0.00 0.00 4.26
Stiffness tensor eigenvalues
Eigenvalue 0 4.26 N/m
Eigenvalue 1 5.13 N/m
Eigenvalue 2 8.73 N/m

Key values [eV]
Band gap (PBE) 1.798
Direct band gap (PBE) 1.798
Valence band maximum wrt. vacuum (PBE) -5.674
Conduction band minimum wrt. vacuum (PBE) -3.876
DOS BZ

Miscellaneous details
Unique ID 8AgBr-2
Number of atoms 16
Number of species 2
Formula Ag8Br8
Reduced formula AgBr
Stoichiometry AB
Unit cell area [Å2] 136.702
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgBr/Ag8Br8-55b2b181226b
Old uid Ag8Br8-e037723502e1
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] 1.762
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 1.798
Direct band gap (PBE) [eV] 1.798
gap_dir_nosoc 1.822
Vacuum level [eV] 1.563
Fermi level wrt. vacuum (PBE) [eV] -4.775
Valence band maximum wrt. vacuum (PBE) [eV] -5.674
Conduction band minimum wrt. vacuum (PBE) [eV] -3.876
minhessianeig -0.303
Dynamically stable No
Energy [eV] -40.214
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] 0.046
Heat of formation [eV/atom] -0.301