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Structure info
Layer group p-6m2
Layer group number 78
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -1.339
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.828
Band gap (HSE06) [eV] 1.276
Band gap (G₀W₀) [eV] 1.737
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.562 -0.000 0.000 Yes
2 -1.781 3.085 0.000 Yes
3 0.000 0.000 18.652 No
Lengths [Å] 3.562 3.562 18.652
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 78
Layer group p-6m2
Space group number (bulk in AA-stacking) 187
Space group (bulk in AA-stacking) P-6m2
Point group -6m2
Inversion symmetry No
Structure data
Formula ZrBr2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 10.990
Thickness [Å] 3.652

ZrBr2 (1ZrBr2-1)
Heat of formation [eV/atom] -1.34
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
Zr2Br6 (2ZrBr3-1) -1.36 eV/atom
Zr2Br4 (2ZrBr2-1) -1.34 eV/atom
ZrBr2, (1ZrBr2-1) -1.34 eV/atom
Zr2Br6 (2ZrBr3-2) -1.33 eV/atom
ZrBr2 (1ZrBr2-2) -1.23 eV/atom
Br2Zr2 (2BrZr-1) -1.04 eV/atom
Br2Zr2 (2BrZr-2) -0.97 eV/atom
Br16Zr18 (2Br8Zr9-1) -0.88 eV/atom
ZrBr2 (1ZrBr2-3) -0.88 eV/atom
Br12Zr13 (1Br12Zr13-1) -0.81 eV/atom
Br2Zr2 (2BrZr-3) -0.58 eV/atom
Br2Zr2 (2BrZr-4) -0.34 eV/atom
Bulk crystals from OQMD123
Br6Zr2 -1.44 eV/atom
Br2Zr2 -1.02 eV/atom
Br4 0.00 eV/atom
Zr2 0.00 eV/atom

AB2/1ZrBr2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [eV] xx yy xy
Γ 4.60 4.42 0.00
M 0.41 2.70 -2.02
K -0.97 -1.02 0.00
kVBM -0.97 -1.02 0.00
xx yy xy
Band gap [eV] 1.47 3.99 0.04
DCB [eV] xx yy xy
Γ -0.76 -0.97 0.00
M -0.37 -2.46 1.68
K -6.06 -6.07 0.00
kCBM 0.50 2.96 0.04

Cij (N/m) xx yy xy
xx 72.70 12.67 -0.00
yy 11.52 73.08 -0.00
xy 0.00 0.00 60.88
Stiffness tensor eigenvalues
Eigenvalue 0 60.81 N/m
Eigenvalue 1 60.88 N/m
Eigenvalue 2 84.97 N/m

cij [e/Å] xx yy xy
x -0.00 -0.00 -0.02
y -0.02 0.01 0.00
z 0.00 -0.00 0.00
cijclamped [e/Å] xx yy xy
x -0.00 -0.00 -0.05
y -0.05 0.05 0.00
z 0.00 -0.00 0.00

Key values [eV]
Band gap (PBE) 0.828
Direct band gap (PBE) 1.476
Valence band maximum wrt. vacuum (PBE) -3.652
Conduction band minimum wrt. vacuum (PBE) -2.824
DOS BZ

Key values [eV]
Band gap (HSE06) 1.276
Direct band gap (HSE06) 1.996
Valence band maximum wrt. vacuum (HSE06) -3.676
Conduction band minimum wrt. vacuum (HSE06) -2.399

Key values [eV]
Band gap (G₀W₀) 1.737
Direct band gap (G₀W₀) 2.349
Valence band maximum wrt. vacuum (G₀W₀) -4.043
Conduction band minimum wrt. vacuum (G₀W₀) -2.306

VBM
Property (VBM) Value
Min eff. mass 0.41 m0
Max eff. mass 0.41 m0
DOS eff. mass 0.41 m0
Crystal coordinates [0.333, 0.333]
Warping parameter -0.000
Barrier height > 125.4 meV
Distance to barrier > 0.0203 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.67 m0
Max eff. mass 1.18 m0
DOS eff. mass 0.89 m0
Crystal coordinates [0.119, 0.119]
Warping parameter 0.000
Barrier height > 40.7 meV
Distance to barrier > 0.0204 Å-1

ZZrij ux uy uz
Px 0.85 -0.00 -0.00
Py -0.00 0.85 0.00
Pz -0.00 0.00 0.28
ZBrij ux uy uz
Px -0.42 0.00 -0.00
Py -0.00 -0.42 0.00
Pz -0.00 0.00 -0.14
ZBrij ux uy uz
Px -0.42 0.00 0.00
Py 0.00 -0.42 -0.00
Pz -0.00 -0.00 -0.14

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.28
1 Br -0.64
2 Br -0.64

AB2/1ZrBr2/1/rpa-pol-x.png AB2/1ZrBr2/1/rpa-pol-z.png
AB2/1ZrBr2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 5.871
Interband polarizability (y) [Å] 5.871
Interband polarizability (z) [Å] 0.403
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB2/1ZrBr2/1/ir-pol-x.png AB2/1ZrBr2/1/ir-pol-z.png
AB2/1ZrBr2/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.11
Phonons only (y) 0.11
Phonons only (z) 0.01
Total (phonons + electrons) (x) 5.98
Total (phonons + electrons) (y) 5.98
Total (phonons + electrons) (z) 0.41

AB2/1ZrBr2/1/absx.png
Exciton binding energy (BSE) [eV] 0.83
AB2/1ZrBr2/1/absz.png

AB2/1ZrBr2/1/shg1.png
Element Relations
yyy yyy=-xxy=-yxx=-xyx
Others 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz
AB2/1ZrBr2/1/shg2.png

Shift-current
Element Relations
yyy yyy=-xyx=-yxx=-xxy
Others 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz

AB2/1ZrBr2/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0. 3
Mode 2 122.9 2
Mode 3 166.6 1
Mode 4 203.1 2
Mode 5 273.8 1

Miscellaneous details
Unique ID 1ZrBr2-1
Number of atoms 3
Number of species 2
Formula ZrBr2
Reduced formula ZrBr2
Stoichiometry AB2
Unit cell area [Å2] 10.990
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrBr2/ZrBr2-7897c7cc2491
Old uid ZrBr2-7897c7cc2491
Space group (bulk in AA-stacking) P-6m2
Space group number (bulk in AA-stacking) 187
Point group -6m2
Inversion symmetry No
Layer group number 78
Layer group p-6m2
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.652
Structure origin original03-18
Band gap (PBE) [eV] 0.828
Direct band gap (PBE) [eV] 1.476
gap_dir_nosoc 1.482
Vacuum level [eV] 3.869
Fermi level wrt. vacuum (PBE) [eV] -3.238
Valence band maximum wrt. vacuum (PBE) [eV] -3.652
Conduction band minimum wrt. vacuum (PBE) [eV] -2.824
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.276
Miscellaneous details
Direct band gap (HSE06) [eV] 1.996
Fermi level wrt. vacuum (HSE) [eV] -3.101
Valence band maximum wrt. vacuum (HSE06) [eV] -3.676
Conduction band minimum wrt. vacuum (HSE06) [eV] -2.399
Band gap (G₀W₀) [eV] 1.737
Direct band gap (G₀W₀) [eV] 2.349
Fermi level wrt. vacuum (G₀W₀) [eV] -3.246
Valence band maximum wrt. vacuum (G₀W₀) [eV] -4.043
Conduction band minimum wrt. vacuum (G₀W₀) [eV] -2.306
E_B 0.827
Interband polarizability (x) [Å] 5.871
Interband polarizability (y) [Å] 5.871
Interband polarizability (z) [Å] 0.403
Static polarizability (phonons) (x) [Å] 0.111
Static polarizability (phonons + electrons) (x) [Å] 5.982
Static polarizability (phonons) (y) [Å] 0.110
Static polarizability (phonons + electrons) (y) [Å] 5.982
Static polarizability (phonons) (z) [Å] 0.007
Static polarizability (phonons + electrons) (z) [Å] 0.410
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -14.590
Magnetic No
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] 0.000
Heat of formation [eV/atom] -1.339