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Structure info
Layer group cmme
Layer group number 48
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.010
Heat of formation [eV/atom] -0.337
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 2.444
Band gap (HSE06) [eV] 3.617
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.656 -0.447 0.000 Yes
2 -0.447 4.656 0.000 Yes
3 0.000 -0.000 33.814 No
Lengths [Å] 4.678 4.678 33.814
Angles [°] 90.000 90.000 100.971

Symmetries
2D Bravais type Centered rectangular (oc)
Layer group number 48
Layer group cmme
Space group number (bulk in AA-stacking) 67
Space group (bulk in AA-stacking) Cmme
Point group mmm
Inversion symmetry Yes
Structure data
Formula Ag2Br2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 21.482
Thickness [Å] 3.514

Ag2Br2 (2AgBr-2)
Heat of formation [eV/atom] -0.34
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

AB/2AgBr/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ -0.74 -0.75 -1.37
X -1.28 -1.26 -1.23
A1 -1.00 -0.39 -1.03
Y -0.93 -0.69 -1.10
kVBM -0.74 -0.75 -1.37
xx yy xy
Band gap [eV] 0.99 0.98 2.22
DCB [eV] xx yy xy
Γ 0.24 0.23 0.84
X 1.65 1.67 0.90
A1 1.58 1.47 0.13
Y 1.61 1.70 0.44
kCBM 0.24 0.23 0.84

Cij (N/m) xx yy xy
xx 5.57 3.84 3.21
yy 3.82 5.59 3.21
xy 3.12 3.09 6.03
Stiffness tensor eigenvalues
Eigenvalue 0 1.74 N/m
Eigenvalue 1 2.94 N/m
Eigenvalue 2 12.49 N/m

Key values [eV]
Band gap (PBE) 2.444
Direct band gap (PBE) 2.444
Valence band maximum wrt. vacuum (PBE) -6.172
Conduction band minimum wrt. vacuum (PBE) -3.728
DOS BZ

Key values [eV]
Band gap (HSE06) 3.617
Direct band gap (HSE06) 3.617
Valence band maximum wrt. vacuum (HSE06) -7.131
Conduction band minimum wrt. vacuum (HSE06) -3.514

VBM
Property (VBM) Value
Min eff. mass 0.49 m0
Max eff. mass 0.77 m0
DOS eff. mass 0.62 m0
Crystal coordinates [0.000, -0.000]
Warping parameter -0.001
Barrier height > 36.7 meV
Distance to barrier > 0.0137 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.74 m0
Max eff. mass 1.25 m0
DOS eff. mass 0.96 m0
Crystal coordinates [0.000, -0.000]
Warping parameter 0.000
Barrier height > 22.7 meV
Distance to barrier > 0.0137 Å-1

ZBrij ux uy uz
Px -0.96 0.11 0.00
Py 0.11 -0.96 -0.00
Pz -0.00 0.00 -0.22
ZAgij ux uy uz
Px 0.96 -0.11 -0.32
Py -0.11 0.96 0.32
Pz -0.09 0.09 0.22
ZAgij ux uy uz
Px 0.96 -0.11 0.32
Py -0.11 0.96 -0.32
Pz 0.09 -0.09 0.22
ZBrij ux uy uz
Px -0.96 0.11 0.00
Py 0.11 -0.96 -0.00
Pz -0.00 -0.00 -0.22

Atom No. Chemical symbol Charges [|e|]
0 Br -0.36
1 Ag 0.36
2 Ag 0.36
3 Br -0.36

AB/2AgBr/2/rpa-pol-x.png AB/2AgBr/2/rpa-pol-z.png
AB/2AgBr/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 1.329
Interband polarizability (y) [Å] 1.329
Interband polarizability (z) [Å] 0.331

AB/2AgBr/2/ir-pol-x.png AB/2AgBr/2/ir-pol-z.png
AB/2AgBr/2/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 5.33
Phonons only (y) 5.33
Phonons only (z) 0.01
Total (phonons + electrons) (x) 6.66
Total (phonons + electrons) (y) 6.66
Total (phonons + electrons) (z) 0.34

Miscellaneous details
Unique ID 2AgBr-2
Number of atoms 4
Number of species 2
Formula Ag2Br2
Reduced formula AgBr
Stoichiometry AB
Unit cell area [Å2] 21.482
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/AgBr/Ag2Br2-c3301e06815b
Old uid Ag2Br2-fcb353160809
Space group (bulk in AA-stacking) Cmme
Space group number (bulk in AA-stacking) 67
Point group mmm
Inversion symmetry Yes
Layer group number 48
Layer group cmme
2D Bravais type Centered rectangular (oc)
Thickness [Å] 3.514
Structure origin Lyngby22_LDP
Band gap (PBE) [eV] 2.444
Direct band gap (PBE) [eV] 2.444
gap_dir_nosoc 2.458
Vacuum level [eV] 1.299
Fermi level wrt. vacuum (PBE) [eV] -4.950
Valence band maximum wrt. vacuum (PBE) [eV] -6.172
Conduction band minimum wrt. vacuum (PBE) [eV] -3.728
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 3.617
Direct band gap (HSE06) [eV] 3.617
Fermi level wrt. vacuum (HSE) [eV] -5.323
Valence band maximum wrt. vacuum (HSE06) [eV] -7.131
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.514
Interband polarizability (x) [Å] 1.329
Interband polarizability (y) [Å] 1.329
Interband polarizability (z) [Å] 0.331
Static polarizability (phonons) (x) [Å] 5.328
Static polarizability (phonons + electrons) (x) [Å] 6.656
Static polarizability (phonons) (y) [Å] 5.333
Static polarizability (phonons + electrons) (y) [Å] 6.661
Static polarizability (phonons) (z) [Å] 0.014
Static polarizability (phonons + electrons) (z) [Å] 0.345
Energy [eV] -10.198
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] 0.010
Heat of formation [eV/atom] -0.337