Structure info
Layer group pb2_1m
Layer group number 29
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.055
Heat of formation [eV/atom] -0.292
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 2.269
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.408 0.000 0.000 Yes
2 -0.000 7.752 0.000 Yes
3 -0.000 -0.000 15.000 No
Lengths [Å] 4.408 7.752 15.000
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 29
Layer group pb2_1m
Space group number (bulk in AA-stacking) 26
Space group (bulk in AA-stacking) Pmc2_1
Point group mm2
Inversion symmetry No
Structure data
Formula Ag2Br2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 34.166
Thickness [Å] 0.000

Ag2Br2 (2AgBr-6)
Heat of formation [eV/atom] -0.29
Energy above convex hull [eV/atom] 0.06
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/2AgBr/6/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.12

Cij (N/m) xx yy xy
xx 3.73 4.24 0.00
yy 4.06 10.10 -0.00
xy 0.00 0.00 4.31
Stiffness tensor eigenvalues
Eigenvalue 0 1.69 N/m
Eigenvalue 1 4.31 N/m
Eigenvalue 2 12.15 N/m

Key values [eV]
Band gap (PBE) 2.269
Direct band gap (PBE) 2.269
Valence band maximum wrt. vacuum (PBE) -5.982
Conduction band minimum wrt. vacuum (PBE) -3.713
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 Br -0.42
1 Br -0.42
2 Ag 0.42
3 Ag 0.42

Miscellaneous details
Unique ID 2AgBr-6
Number of atoms 4
Number of species 2
Formula Ag2Br2
Reduced formula AgBr
Stoichiometry AB
Unit cell area [Å2] 34.166
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgBr/Ag2Br2-7a5ab744ec50
Old uid Ag2Br2-1d063fe49ca0
Space group (bulk in AA-stacking) Pmc2_1
Space group number (bulk in AA-stacking) 26
Point group mm2
Inversion symmetry No
Layer group number 29
Layer group pb2_1m
2D Bravais type Rectangular (op)
Thickness [Å] 0.000
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 2.269
Direct band gap (PBE) [eV] 2.269
gap_dir_nosoc 2.292
Vacuum level [eV] 1.767
Fermi level wrt. vacuum (PBE) [eV] -4.847
Valence band maximum wrt. vacuum (PBE) [eV] -5.982
Conduction band minimum wrt. vacuum (PBE) [eV] -3.713
minhessianeig -0.117
Dynamically stable No
Energy [eV] -10.018
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] 0.055
Heat of formation [eV/atom] -0.292