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Structure info
Layer group p11a
Layer group number 5
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.024
Heat of formation [eV/atom] -0.323
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 2.006
Band gap (HSE06) [eV] 3.167
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 11.947 2.369 0.000 Yes
2 1.423 7.076 0.000 Yes
3 -0.000 0.000 19.600 No
Lengths [Å] 12.179 7.218 19.600
Angles [°] 90.000 90.000 67.413

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 Ag8Br8
Stoichiometry AB
Number of atoms 16
Unit cell area [Å2] 81.163
Thickness [Å] 4.720

Ag8Br8 (8AgBr-1)
Heat of formation [eV/atom] -0.32
Energy above convex hull [eV/atom] 0.02
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/8AgBr/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.01

Cij (N/m) xx yy xy
xx 8.60 2.95 1.93
yy 4.46 8.76 0.76
xy 1.45 1.63 2.28
Stiffness tensor eigenvalues
Eigenvalue 0 1.97 N/m
Eigenvalue 1 4.94 N/m
Eigenvalue 2 12.72 N/m

cij [e/Å] xx yy xy
x 0.04 0.08 0.09
y 0.07 -0.06 0.04
z 0.00 -0.00 -0.00
cijclamped [e/Å] xx yy xy
x 0.02 -0.02 -0.06
y -0.04 -0.03 -0.02
z 0.00 -0.00 0.00

Key values [eV]
Band gap (PBE) 2.006
Direct band gap (PBE) 2.006
Valence band maximum wrt. vacuum (PBE) -6.128
Conduction band minimum wrt. vacuum (PBE) -4.121
DOS BZ

Key values [eV]
Band gap (HSE06) 3.167
Direct band gap (HSE06) 3.167
Valence band maximum wrt. vacuum (HSE06) -7.100
Conduction band minimum wrt. vacuum (HSE06) -3.933

ZAgij ux uy uz
Px 1.37 0.06 0.09
Py 0.15 1.32 0.39
Pz -0.01 0.10 0.25
ZAgij ux uy uz
Px 1.37 0.06 -0.09
Py 0.15 1.32 -0.39
Pz 0.01 -0.10 0.25
ZAgij ux uy uz
Px 1.23 0.11 -0.11
Py 0.08 0.91 -0.06
Pz -0.05 -0.07 0.43
ZAgij ux uy uz
Px 0.82 0.27 -0.22
Py 0.34 1.00 0.12
Pz -0.13 0.03 0.39
ZBrij ux uy uz
Px -1.18 0.13 -0.03
Py 0.01 -0.70 0.01
Pz 0.04 -0.05 -0.37
ZBrij ux uy uz
Px -1.18 0.13 0.03
Py 0.01 -0.70 -0.01
Pz -0.04 0.05 -0.37
ZBrij ux uy uz
Px -1.67 -0.20 0.14
Py -0.23 -0.76 0.20
Pz 0.06 0.07 -0.33
ZBrij ux uy uz
Px -0.78 0.00 -0.17
Py -0.09 -2.01 -0.17
Pz -0.03 -0.04 -0.23
ZAgij ux uy uz
Px 1.40 0.13 0.20
Py 0.08 1.15 -0.47
Pz 0.05 -0.11 0.25
ZAgij ux uy uz
Px 1.40 0.13 -0.20
Py 0.08 1.15 0.47
Pz -0.05 0.11 0.25
ZAgij ux uy uz
Px 1.23 0.11 0.11
Py 0.08 0.91 0.06
Pz 0.05 0.07 0.43
ZAgij ux uy uz
Px 0.82 0.27 0.22
Py 0.34 1.00 -0.12
Pz 0.13 -0.03 0.39
ZBrij ux uy uz
Px -1.18 -0.49 -0.07
Py -0.33 -0.90 -0.13
Pz 0.05 -0.01 -0.39
ZBrij ux uy uz
Px -1.18 -0.49 0.07
Py -0.33 -0.90 0.13
Pz -0.05 0.01 -0.39
ZBrij ux uy uz
Px -1.67 -0.20 -0.14
Py -0.23 -0.76 -0.20
Pz -0.06 -0.07 -0.33
ZBrij ux uy uz
Px -0.78 0.00 0.17
Py -0.09 -2.01 0.17
Pz 0.03 0.04 -0.23

Miscellaneous details
Unique ID 8AgBr-1
Number of atoms 16
Number of species 2
Formula Ag8Br8
Reduced formula AgBr
Stoichiometry AB
Unit cell area [Å2] 81.163
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgBr/Ag8Br8-2f9fb5364fc4
Old uid Ag8Br8-63ce5c508a05
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] 4.720
Structure origin Wang23
Band gap (PBE) [eV] 2.006
Direct band gap (PBE) [eV] 2.006
Miscellaneous details
gap_dir_nosoc 2.028
Vacuum level [eV] 2.333
Fermi level wrt. vacuum (PBE) [eV] -5.124
Valence band maximum wrt. vacuum (PBE) [eV] -6.128
Conduction band minimum wrt. vacuum (PBE) [eV] -4.121
minhessianeig -0.006
Dynamically stable Yes
Band gap (HSE06) [eV] 3.167
Direct band gap (HSE06) [eV] 3.167
Fermi level wrt. vacuum (HSE) [eV] -5.516
Valence band maximum wrt. vacuum (HSE06) [eV] -7.100
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.933
Energy [eV] -40.565
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] 0.024
Heat of formation [eV/atom] -0.323