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Structure info
Layer group p2_1/m11
Layer group number 15
Structure origin Manti22_pushed
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -1.340
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.591
Band gap (HSE06) [eV] 1.140
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.375 0.228 0.000 Yes
2 -1.749 3.025 0.000 Yes
3 -0.000 -0.000 18.811 No
Lengths [Å] 7.379 3.495 18.811
Angles [°] 90.000 90.000 118.267

Symmetries
2D Bravais type Rectangular (op)
Layer group number 15
Layer group p2_1/m11
Space group number (bulk in AA-stacking) 11
Space group (bulk in AA-stacking) P2_1/m
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Zr2Br4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 22.712
Thickness [Å] 4.086

Zr2Br4 (2ZrBr2-1)
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

AB2/2ZrBr2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 59.66 11.40 1.48
yy 11.03 64.78 -7.62
xy 0.74 -7.14 56.99
Stiffness tensor eigenvalues
Eigenvalue 0 47.30 N/m
Eigenvalue 1 58.88 N/m
Eigenvalue 2 75.24 N/m

Key values [eV]
Band gap (PBE) 0.591
Direct band gap (PBE) 0.632
Valence band maximum wrt. vacuum (PBE) -4.336
Conduction band minimum wrt. vacuum (PBE) -3.745
DOS BZ

VBM
Property (VBM) Value
Min eff. mass 0.83 m0
Max eff. mass 1.25 m0
DOS eff. mass 1.02 m0
Crystal coordinates [0.210, -0.210]
Warping parameter -0.001
Barrier height > 47.5 meV
Distance to barrier > 0.0205 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.35 m0
Max eff. mass 3.56 m0
DOS eff. mass 1.11 m0
Crystal coordinates [0.674, -0.175]
Warping parameter 0.000
Barrier height > 14.8 meV
Distance to barrier > 0.0205 Å-1

ZZrij ux uy uz
Px 2.01 -0.09 -0.18
Py -0.09 2.12 -0.09
Pz -0.02 -0.01 0.35
ZBrij ux uy uz
Px -0.64 0.39 -0.02
Py 0.38 -1.09 -0.01
Pz -0.01 -0.01 -0.21
ZBrij ux uy uz
Px -1.37 -0.29 0.20
Py -0.29 -1.03 0.11
Pz 0.03 0.02 -0.13
ZBrij ux uy uz
Px -0.64 0.39 -0.02
Py 0.38 -1.09 -0.01
Pz -0.01 -0.01 -0.21
ZZrij ux uy uz
Px 2.01 -0.09 -0.18
Py -0.09 2.12 -0.09
Pz -0.02 -0.01 0.35
ZBrij ux uy uz
Px -1.37 -0.29 0.20
Py -0.29 -1.03 0.11
Pz 0.03 0.02 -0.13

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.29
1 Br -0.63
2 Br -0.63
3 Zr 1.28
4 Br -0.66
5 Br -0.66

AB2/2ZrBr2/1/berry-phases0.png

AB2/2ZrBr2/1/rpa-pol-x.png AB2/2ZrBr2/1/rpa-pol-z.png
AB2/2ZrBr2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 4.934
Interband polarizability (y) [Å] 8.617
Interband polarizability (z) [Å] 0.403

AB2/2ZrBr2/1/ir-pol-x.png AB2/2ZrBr2/1/ir-pol-z.png
AB2/2ZrBr2/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.93
Phonons only (y) 0.93
Phonons only (z) 0.01
Total (phonons + electrons) (x) 5.86
Total (phonons + electrons) (y) 9.55
Total (phonons + electrons) (z) 0.41

Miscellaneous details
Unique ID 2ZrBr2-1
Number of atoms 6
Number of species 2
Formula Zr2Br4
Reduced formula ZrBr2
Stoichiometry AB2
Unit cell area [Å2] 22.712
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/push-manti-tree/AB2/2/Zr2Br4-AB2-2-i-0
Old uid Zr2Br4-9c4718823b56
Space group (bulk in AA-stacking) P2_1/m
Space group number (bulk in AA-stacking) 11
Point group 2/m
Inversion symmetry Yes
Layer group number 15
Layer group p2_1/m11
2D Bravais type Rectangular (op)
Thickness [Å] 4.086
Structure origin Manti22_pushed
Band gap (PBE) [eV] 0.591
Direct band gap (PBE) [eV] 0.632
gap_dir_nosoc 0.634
Vacuum level [eV] 3.766
Fermi level wrt. vacuum (PBE) [eV] -4.041
Valence band maximum wrt. vacuum (PBE) [eV] -4.336
Conduction band minimum wrt. vacuum (PBE) [eV] -3.745
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.140
Direct band gap (HSE06) [eV] 1.177
Fermi level wrt. vacuum (HSE) [eV] -3.917
Valence band maximum wrt. vacuum (HSE06) [eV] -4.487
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.347
Interband polarizability (x) [Å] 4.934
Interband polarizability (y) [Å] 8.617
Interband polarizability (z) [Å] 0.403
Static polarizability (phonons) (x) [Å] 0.929
Static polarizability (phonons + electrons) (x) [Å] 5.863
Static polarizability (phonons) (y) [Å] 0.931
Static polarizability (phonons + electrons) (y) [Å] 9.548
Static polarizability (phonons) (z) [Å] 0.011
Static polarizability (phonons + electrons) (z) [Å] 0.414
Energy [eV] -29.181
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
topology Not checked
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -1.340