Structure info
Layer group cm11
Layer group number 13
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.038
Heat of formation [eV/atom] -0.151
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.430 -0.017 0.000 Yes
2 0.014 4.973 0.000 Yes
3 0.000 0.000 19.014 No
Lengths [Å] 7.430 4.973 19.014
Angles [°] 90.000 90.000 89.969

Symmetries
2D Bravais type Centered rectangular (oc)
Layer group number 13
Layer group cm11
Space group number (bulk in AA-stacking) 8
Space group (bulk in AA-stacking) Cm
Point group m
Inversion symmetry No
Structure data
Formula Ag2Br6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 36.951
Thickness [Å] 4.011

Ag2Br6 (2AgBr3-4)
Heat of formation [eV/atom] -0.15
Energy above convex hull [eV/atom] 0.04
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

AB3/2AgBr3/4/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 20.83 7.44 -0.02
yy 7.03 96.01 0.40
xy -0.05 0.34 4.55
Stiffness tensor eigenvalues
Eigenvalue 0 4.55 N/m
Eigenvalue 1 20.14 N/m
Eigenvalue 2 96.70 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -6.191
DOS BZ

AB3/2AgBr3/4/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Br -0.03
1 Br -0.03
2 Br -0.03
3 Br -0.03
4 Br -0.43
5 Br -0.43
6 Ag 0.49
7 Ag 0.49

AB3/2AgBr3/4/rpa-pol-x.png AB3/2AgBr3/4/rpa-pol-z.png
AB3/2AgBr3/4/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 1.778
Interband polarizability (y) [Å] 6.489
Interband polarizability (z) [Å] 0.379
Plasma frequency (x) [eV Å0.5] 3.084
Plasma frequency (y) [eV Å0.5] 10.991

Miscellaneous details
Unique ID 2AgBr3-4
Number of atoms 8
Number of species 2
Formula Ag2Br6
Reduced formula AgBr3
Stoichiometry AB3
Unit cell area [Å2] 36.951
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/AgBr3/Ag2Br6-370ce71a067c
Old uid Ag2Br6-5c406b34b8b8
Space group (bulk in AA-stacking) Cm
Space group number (bulk in AA-stacking) 8
Point group m
Inversion symmetry No
Layer group number 13
Layer group cm11
2D Bravais type Centered rectangular (oc)
Thickness [Å] 4.011
Structure origin Wang23
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 2.710
Fermi level wrt. vacuum (PBE) [eV] -6.191
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 1.778
Interband polarizability (y) [Å] 6.489
Interband polarizability (z) [Å] 0.379
Plasma frequency (x) [eV Å0.5] 3.084
Plasma frequency (y) [eV Å0.5] 10.991
Energy [eV] -16.396
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] 0.038
Heat of formation [eV/atom] -0.151