Structure info
Layer group p2/b11
Layer group number 16
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.004
Heat of formation [eV/atom] -0.238
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.046
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.360 0.000 0.000 Yes
2 0.000 13.596 0.000 Yes
3 0.000 0.000 33.077 No
Lengths [Å] 4.360 13.596 33.077
Angles [°] 90.000 90.000 89.996

Symmetries
2D Bravais type Rectangular (op)
Layer group number 16
Layer group p2/b11
Space group number (bulk in AA-stacking) 13
Space group (bulk in AA-stacking) P2/c
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Ag4Br8
Stoichiometry AB2
Number of atoms 12
Unit cell area [Å2] 59.275
Thickness [Å] 3.067

Ag4Br8 (4AgBr2-1)
Heat of formation [eV/atom] -0.24
Energy above convex hull [eV/atom] 0.00
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

AB2/4AgBr2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.21

Cij (N/m) xx yy xy
xx 8.20 3.74 -0.42
yy 3.99 17.48 -0.61
xy -0.02 0.03 23.79
Stiffness tensor eigenvalues
Eigenvalue 0 6.81 N/m
Eigenvalue 1 18.88 N/m
Eigenvalue 2 23.79 N/m

Key values [eV]
Band gap (PBE) 0.046
Direct band gap (PBE) 0.052
Valence band maximum wrt. vacuum (PBE) -6.425
Conduction band minimum wrt. vacuum (PBE) -6.379
DOS BZ

VBM
Property (VBM) Value
Min eff. mass 6.82 m0
Max eff. mass 45.01 m0
DOS eff. mass 17.53 m0
Crystal coordinates [0.499, -0.000]
Warping parameter -0.004
Barrier height > 1.6 meV
Distance to barrier > 0.0191 Å-1
CBM
Property (CBM) Value
Min eff. mass 5.12 m0
Max eff. mass 14.98 m0
DOS eff. mass 8.76 m0
Crystal coordinates [0.052, -0.000]
Warping parameter 0.025
Barrier height 0.3 meV
Distance to barrier 0.0102 Å-1

Miscellaneous details
Unique ID 4AgBr2-1
Number of atoms 12
Number of species 2
Formula Ag4Br8
Reduced formula AgBr2
Stoichiometry AB2
Unit cell area [Å2] 59.275
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/AgBr2/Ag4Br8-a4381960258d
Old uid Ag4Br8-d4bfb516f2dc
Space group (bulk in AA-stacking) P2/c
Space group number (bulk in AA-stacking) 13
Point group 2/m
Inversion symmetry Yes
Layer group number 16
Layer group p2/b11
2D Bravais type Rectangular (op)
Thickness [Å] 3.067
Structure origin Lyngby22_LDP
Miscellaneous details
Band gap (PBE) [eV] 0.046
Direct band gap (PBE) [eV] 0.052
gap_dir_nosoc 0.000
Vacuum level [eV] 1.468
Fermi level wrt. vacuum (PBE) [eV] -6.402
Valence band maximum wrt. vacuum (PBE) [eV] -6.425
Conduction band minimum wrt. vacuum (PBE) [eV] -6.379
minhessianeig -0.212
Dynamically stable No
Energy [eV] -26.895
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] 0.004
Heat of formation [eV/atom] -0.238