Structure info
Layer group p-6m2
Layer group number 78
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.052
Heat of formation [eV/atom] -0.296
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.570
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.518 -0.000 0.000 Yes
2 -2.259 3.913 0.000 Yes
3 0.000 0.000 30.000 No
Lengths [Å] 4.518 4.518 30.000
Angles [°] 90.000 90.000 119.998

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 78
Layer group p-6m2
Space group number (bulk in AA-stacking) 187
Space group (bulk in AA-stacking) P-6m2
Point group -6m2
Inversion symmetry No
Structure data
Formula AgBr
Stoichiometry AB
Number of atoms 2
Unit cell area [Å2] 17.679
Thickness [Å] 0.000

AgBr (1AgBr-1)
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/1AgBr/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.20

Cij (N/m) xx yy xy
xx 24.84 20.55 -0.03
yy 20.57 24.85 -0.03
xy -0.00 -0.00 4.45
Stiffness tensor eigenvalues
Eigenvalue 0 4.29 N/m
Eigenvalue 1 4.45 N/m
Eigenvalue 2 45.40 N/m

Key values [eV]
Band gap (PBE) 1.570
Direct band gap (PBE) 1.570
Valence band maximum wrt. vacuum (PBE) -5.515
Conduction band minimum wrt. vacuum (PBE) -3.945
DOS BZ

VBM
Property (VBM) Value
Min eff. mass 0.35 m0
Max eff. mass 0.36 m0
DOS eff. mass 0.36 m0
Crystal coordinates [0.000, -0.000]
Warping parameter -0.002
Barrier height > 65.3 meV
Distance to barrier > 0.016 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.23 m0
Max eff. mass 0.23 m0
DOS eff. mass 0.23 m0
Crystal coordinates [0.000, -0.000]
Warping parameter 0.000
Barrier height > 160.2 meV
Distance to barrier > 0.016 Å-1

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

Miscellaneous details
Unique ID 1AgBr-1
Number of atoms 2
Number of species 2
Formula AgBr
Reduced formula AgBr
Stoichiometry AB
Unit cell area [Å2] 17.679
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/AgBr/AgBr-6ce2756eb1e5
Old uid AgBr-5c9a6a8175a3
Space group (bulk in AA-stacking) P-6m2
Space group number (bulk in AA-stacking) 187
Point group -6m2
Inversion symmetry No
Layer group number 78
Layer group p-6m2
2D Bravais type Hexagonal (hp)
Thickness [Å] 0.000
Structure origin Lyngby22_LDP
Miscellaneous details
Band gap (PBE) [eV] 1.570
Direct band gap (PBE) [eV] 1.570
gap_dir_nosoc 1.609
Vacuum level [eV] 0.847
Fermi level wrt. vacuum (PBE) [eV] -4.730
Valence band maximum wrt. vacuum (PBE) [eV] -5.515
Conduction band minimum wrt. vacuum (PBE) [eV] -3.945
minhessianeig -0.202
Dynamically stable No
Energy [eV] -5.015
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] 0.052
Heat of formation [eV/atom] -0.296