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Structure info
Layer group p112/a
Layer group number 7
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.025
Heat of formation [eV/atom] -0.164
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.580
Band gap (HSE06) [eV] 1.652
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 16.578 0.995 0.000 Yes
2 -3.801 7.398 0.000 Yes
3 -0.000 0.000 18.115 No
Lengths [Å] 16.608 8.318 18.115
Angles [°] 90.000 90.000 113.760

Symmetries
2D Bravais type Oblique (mp)
Layer group number 7
Layer group p112/a
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 Ag4Br12
Stoichiometry AB3
Number of atoms 16
Unit cell area [Å2] 126.429
Thickness [Å] 3.065

Ag4Br12 (4AgBr3-1)
Heat of formation [eV/atom] -0.16
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

AB3/4AgBr3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 11.67 1.46 3.46
yy 1.19 4.57 1.32
xy 3.82 1.12 3.95
Stiffness tensor eigenvalues
Eigenvalue 0 2.32 N/m
Eigenvalue 1 4.44 N/m
Eigenvalue 2 13.44 N/m

Key values [eV]
Band gap (PBE) 0.580
Direct band gap (PBE) 0.580
Valence band maximum wrt. vacuum (PBE) -5.953
Conduction band minimum wrt. vacuum (PBE) -5.373
DOS BZ

Key values [eV]
Band gap (HSE06) 1.652
Direct band gap (HSE06) 1.652
Valence band maximum wrt. vacuum (HSE06) -6.814
Conduction band minimum wrt. vacuum (HSE06) -5.162

ZAgij ux uy uz
Px 1.48 -1.23 -1.20
Py 0.31 0.36 -0.03
Pz -0.06 0.15 0.25
ZAgij ux uy uz
Px 1.48 -1.23 -1.20
Py 0.31 0.36 -0.03
Pz -0.06 0.15 0.25
ZBrij ux uy uz
Px 0.90 0.33 -0.23
Py -0.06 0.11 0.14
Pz -0.11 -0.01 -0.02
ZBrij ux uy uz
Px -3.28 0.57 -0.01
Py -0.18 -0.58 0.00
Pz -0.00 -0.00 -0.21
ZBrij ux uy uz
Px 0.90 0.33 -0.23
Py -0.06 0.11 0.14
Pz -0.11 -0.01 -0.02
ZBrij ux uy uz
Px -3.28 0.57 -0.01
Py -0.18 -0.58 0.00
Pz -0.00 -0.00 -0.21
ZBrij ux uy uz
Px 0.89 0.33 0.26
Py -0.07 0.11 -0.13
Pz 0.12 0.01 -0.02
ZBrij ux uy uz
Px 0.89 0.33 0.26
Py -0.07 0.11 -0.13
Pz 0.12 0.01 -0.02
ZAgij ux uy uz
Px 1.48 -1.23 1.20
Py 0.31 0.36 0.03
Pz 0.06 -0.15 0.25
ZAgij ux uy uz
Px 1.48 -1.23 1.20
Py 0.31 0.36 0.03
Pz 0.06 -0.15 0.25
ZBrij ux uy uz
Px -3.28 0.57 0.01
Py -0.18 -0.58 -0.00
Pz 0.00 0.00 -0.21
ZBrij ux uy uz
Px 0.90 0.33 0.23
Py -0.06 0.11 -0.14
Pz 0.11 0.01 -0.02
ZBrij ux uy uz
Px -3.28 0.57 0.01
Py -0.18 -0.58 -0.00
Pz 0.00 0.00 -0.21
ZBrij ux uy uz
Px 0.90 0.33 0.23
Py -0.06 0.11 -0.14
Pz 0.11 0.01 -0.02
ZBrij ux uy uz
Px 0.89 0.33 -0.26
Py -0.07 0.11 0.13
Pz -0.12 -0.01 -0.02
ZBrij ux uy uz
Px 0.89 0.33 -0.26
Py -0.07 0.11 0.13
Pz -0.12 -0.01 -0.02

Miscellaneous details
Unique ID 4AgBr3-1
Number of atoms 16
Number of species 2
Formula Ag4Br12
Reduced formula AgBr3
Stoichiometry AB3
Unit cell area [Å2] 126.429
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/AgBr3/Ag4Br12-25417d954c7d
Old uid Ag4Br12-c3ab80dfb5b9
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 7
Layer group p112/a
2D Bravais type Oblique (mp)
Thickness [Å] 3.065
Structure origin Wang23
Band gap (PBE) [eV] 0.580
Direct band gap (PBE) [eV] 0.580
Miscellaneous details
gap_dir_nosoc 0.601
Vacuum level [eV] 1.649
Fermi level wrt. vacuum (PBE) [eV] -5.663
Valence band maximum wrt. vacuum (PBE) [eV] -5.953
Conduction band minimum wrt. vacuum (PBE) [eV] -5.373
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.652
Direct band gap (HSE06) [eV] 1.652
Fermi level wrt. vacuum (HSE) [eV] -5.988
Valence band maximum wrt. vacuum (HSE06) [eV] -6.814
Conduction band minimum wrt. vacuum (HSE06) [eV] -5.162
Energy [eV] -33.006
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] 0.025
Heat of formation [eV/atom] -0.164
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