Structure info
Layer group p11a
Layer group number 5
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.006
Heat of formation [eV/atom] -0.183
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.199
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 31.808 -6.572 0.000 Yes
2 4.036 1.229 0.000 Yes
3 -0.000 0.000 21.457 No
Lengths [Å] 32.480 4.219 21.457
Angles [°] 90.000 90.000 28.609

Symmetries
2D Bravais type Oblique (mp)
Layer group number 5
Layer group p11a
Space group number (bulk in AA-stacking) 7
Space group (bulk in AA-stacking) Pc
Point group m
Inversion symmetry No
Structure data
Formula Ag2Br6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 65.617
Thickness [Å] 3.116

Ag2Br6 (2AgBr3-3)
Heat of formation [eV/atom] -0.18
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

AB3/2AgBr3/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 6.56 -0.26 -0.88
yy -2.42 -0.71 0.11
xy -0.39 0.59 3.89
Stiffness tensor eigenvalues
Eigenvalue 0 -0.78 N/m
Eigenvalue 1 3.69 N/m
Eigenvalue 2 6.82 N/m

Key values [eV]
Band gap (PBE) 1.199
Direct band gap (PBE) 1.311
Valence band maximum wrt. vacuum (PBE) -6.310
Conduction band minimum wrt. vacuum (PBE) -5.111
DOS BZ

Miscellaneous details
Unique ID 2AgBr3-3
Number of atoms 8
Number of species 2
Formula Ag2Br6
Reduced formula AgBr3
Stoichiometry AB3
Unit cell area [Å2] 65.617
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/AgBr3/Ag2Br6-c9ee7c80420a
Old uid Ag2Br6-141061a36de8
Space group (bulk in AA-stacking) Pc
Space group number (bulk in AA-stacking) 7
Point group m
Inversion symmetry No
Layer group number 5
Layer group p11a
2D Bravais type Oblique (mp)
Thickness [Å] 3.116
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 1.199
Direct band gap (PBE) [eV] 1.311
gap_dir_nosoc 1.345
Vacuum level [eV] 1.333
Fermi level wrt. vacuum (PBE) [eV] -5.711
Valence band maximum wrt. vacuum (PBE) [eV] -6.310
Conduction band minimum wrt. vacuum (PBE) [eV] -5.111
minhessianeig -0.001
Dynamically stable No
Energy [eV] -16.650
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] 0.006
Heat of formation [eV/atom] -0.183