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Structure info
Layer group p1
Layer group number 1
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.008
Heat of formation [eV/atom] -0.234
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.120
Band gap (HSE06) [eV] 0.429
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 11.143 -1.284 0.000 Yes
2 -6.619 8.292 0.000 Yes
3 -0.000 0.000 19.774 No
Lengths [Å] 11.217 10.610 19.774
Angles [°] 90.000 90.000 135.173

Symmetries
2D Bravais type Oblique (mp)
Layer group number 1
Layer group p1
Space group number (bulk in AA-stacking) 1
Space group (bulk in AA-stacking) P1
Point group 1
Inversion symmetry No
Structure data
Formula Ag6Br12
Stoichiometry AB2
Number of atoms 18
Unit cell area [Å2] 83.901
Thickness [Å] 4.720

Ag6Br12 (6AgBr2-1)
Heat of formation [eV/atom] -0.23
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

AB2/6AgBr2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 8.72 2.33 -2.35
yy 2.46 8.98 -1.48
xy -1.72 -0.61 7.47
Stiffness tensor eigenvalues
Eigenvalue 0 5.79 N/m
Eigenvalue 1 7.19 N/m
Eigenvalue 2 12.18 N/m

cij [e/Å] xx yy xy
x 0.05 -0.23 0.05
y 0.09 -0.12 -0.04
z -0.01 0.01 0.00
cijclamped [e/Å] xx yy xy
x 0.11 -0.06 -0.01
y 0.05 -0.03 -0.02
z -0.00 0.00 0.00

Key values [eV]
Band gap (PBE) 0.120
Direct band gap (PBE) 0.146
Valence band maximum wrt. vacuum (PBE) -6.329
Conduction band minimum wrt. vacuum (PBE) -6.209
DOS BZ

Key values [eV]
Band gap (HSE06) 0.429
Direct band gap (HSE06) 0.436
Valence band maximum wrt. vacuum (HSE06) -7.001
Conduction band minimum wrt. vacuum (HSE06) -6.572

ZAgij ux uy uz
Px 1.77 2.24 0.51
Py 0.95 1.65 0.72
Pz 0.05 0.03 0.13
ZAgij ux uy uz
Px 1.07 -0.62 -0.21
Py -0.16 1.44 0.34
Pz -0.01 0.02 0.19
ZAgij ux uy uz
Px -0.21 0.09 -1.78
Py 0.44 0.59 0.80
Pz -0.02 0.09 0.31
ZBrij ux uy uz
Px -0.60 -0.93 0.10
Py -0.72 -3.54 0.05
Pz 0.01 -0.13 -0.09
ZBrij ux uy uz
Px -1.57 1.95 -0.39
Py 0.66 4.86 0.69
Pz -0.27 0.06 -0.09
ZBrij ux uy uz
Px 1.94 -0.91 0.98
Py -1.27 -0.16 -0.12
Pz 0.09 -0.01 0.02
ZBrij ux uy uz
Px -0.30 -2.40 0.21
Py 0.38 -2.66 0.27
Pz -0.06 -0.09 -0.12
ZBrij ux uy uz
Px 1.50 -3.12 -0.21
Py -1.56 -1.30 -0.19
Pz 0.17 0.08 -0.04
ZBrij ux uy uz
Px -1.13 0.75 1.99
Py -0.45 -0.33 0.32
Pz -0.13 -0.01 -0.11
ZAgij ux uy uz
Px -0.24 0.28 -0.98
Py -0.16 1.44 -0.30
Pz 0.00 0.00 0.15
ZAgij ux uy uz
Px 0.74 -0.28 -0.63
Py -0.68 1.46 -0.46
Pz 0.03 0.06 0.23
ZAgij ux uy uz
Px 1.39 0.52 0.13
Py 0.24 2.64 -0.01
Pz -0.02 -0.06 0.19
ZBrij ux uy uz
Px -2.36 0.55 -1.41
Py 0.69 -0.85 0.76
Pz -0.06 0.01 -0.14
ZBrij ux uy uz
Px -0.08 0.76 1.76
Py 0.87 -1.71 -1.45
Pz 0.08 -0.08 -0.27
ZBrij ux uy uz
Px -0.99 1.09 -1.03
Py 1.54 1.56 -0.58
Pz -0.04 -0.09 -0.01
ZBrij ux uy uz
Px -1.33 -0.82 0.59
Py -1.28 -2.34 -0.33
Pz 0.06 -0.02 -0.08
ZBrij ux uy uz
Px 0.40 1.28 0.12
Py 0.37 -0.88 0.13
Pz 0.05 0.08 -0.19
ZBrij ux uy uz
Px 0.02 -0.42 0.23
Py 0.15 -1.87 -0.64
Pz 0.06 0.07 -0.08

Miscellaneous details
Unique ID 6AgBr2-1
Number of atoms 18
Number of species 2
Formula Ag6Br12
Reduced formula AgBr2
Stoichiometry AB2
Unit cell area [Å2] 83.901
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/AgBr2/Ag6Br12-eb1e6bc0ef41
Old uid Ag6Br12-d1a8ace13c4b
Space group (bulk in AA-stacking) P1
Space group number (bulk in AA-stacking) 1
Point group 1
Inversion symmetry No
Layer group number 1
Layer group p1
2D Bravais type Oblique (mp)
Thickness [Å] 4.720
Structure origin Wang23
Band gap (PBE) [eV] 0.120
Direct band gap (PBE) [eV] 0.146
Miscellaneous details
gap_dir_nosoc 0.156
Vacuum level [eV] 2.561
Fermi level wrt. vacuum (PBE) [eV] -6.269
Valence band maximum wrt. vacuum (PBE) [eV] -6.329
Conduction band minimum wrt. vacuum (PBE) [eV] -6.209
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 0.429
Direct band gap (HSE06) [eV] 0.436
Fermi level wrt. vacuum (HSE) [eV] -6.787
Valence band maximum wrt. vacuum (HSE06) [eV] -7.001
Conduction band minimum wrt. vacuum (HSE06) [eV] -6.572
Energy [eV] -40.261
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] 0.008
Heat of formation [eV/atom] -0.234