C2DB-logo

Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.697
Heat of formation [eV/atom] -0.341
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.045
Band gap (HSE06) [eV] 0.045
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.304 -0.000 0.000 Yes
2 -2.152 3.729 0.000 Yes
3 0.000 0.000 18.856 No
Lengths [Å] 4.304 4.306 18.856
Angles [°] 90.000 90.000 119.988

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula Br2Zr2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 16.053
Thickness [Å] 4.017

Br2Zr2 (2BrZr-4)
Heat of formation [eV/atom] -0.34
Energy above convex hull [eV/atom] 0.70
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

AB/2BrZr/4/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.31

Cij (N/m) xx yy xy
xx 38.27 40.47 -0.00
yy 40.38 38.38 0.01
xy 0.02 -0.02 -0.19
Stiffness tensor eigenvalues
Eigenvalue 0 -2.10 N/m
Eigenvalue 1 -0.19 N/m
Eigenvalue 2 78.75 N/m

Key values [eV]
Band gap (PBE) 0.045
Direct band gap (PBE) 0.045
Valence band maximum wrt. vacuum (PBE) -2.822
Conduction band minimum wrt. vacuum (PBE) -2.777
DOS BZ

Key values [eV]
Band gap (HSE06) 0.045
Direct band gap (HSE06) 0.045
Valence band maximum wrt. vacuum (HSE06) -2.691
Conduction band minimum wrt. vacuum (HSE06) -2.646

VBM
Property (VBM) Value
Min eff. mass 0.11 m0
Max eff. mass 0.11 m0
DOS eff. mass 0.11 m0
Crystal coordinates [0.333, 0.334]
Warping parameter -0.000
Barrier height > 140.2 meV
Distance to barrier > 0.0224 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.12 m0
Max eff. mass 0.12 m0
DOS eff. mass 0.12 m0
Crystal coordinates [0.333, 0.334]
Warping parameter 0.000
Barrier height > 102.6 meV
Distance to barrier > 0.0224 Å-1

Atom No. Chemical symbol Charges [|e|]
0 Br -0.79
1 Br -0.79
2 Zr 0.79
3 Zr 0.78

AB/2BrZr/4/berry-phases0.png

AB/2BrZr/4/rpa-pol-x.png AB/2BrZr/4/rpa-pol-z.png
AB/2BrZr/4/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 34.743
Interband polarizability (y) [Å] 34.858
Interband polarizability (z) [Å] 0.436
Plasma frequency (x) [eV Å0.5] 0.197
Plasma frequency (y) [eV Å0.5] 0.557

Miscellaneous details
Unique ID 2BrZr-4
Number of atoms 4
Number of species 2
Formula Br2Zr2
Reduced formula BrZr
Stoichiometry AB
Unit cell area [Å2] 16.053
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/BrZr/Br2Zr2-f703da1e62c8
Old uid Br2Zr2-f703da1e62c8
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 4.017
Structure origin original03-18
Band gap (PBE) [eV] 0.045
Direct band gap (PBE) [eV] 0.045
gap_dir_nosoc 0.000
Vacuum level [eV] 3.527
Fermi level wrt. vacuum (PBE) [eV] -2.799
Miscellaneous details
Valence band maximum wrt. vacuum (PBE) [eV] -2.822
Conduction band minimum wrt. vacuum (PBE) [eV] -2.777
minhessianeig -0.306
Dynamically stable No
Band gap (HSE06) [eV] 0.045
Direct band gap (HSE06) [eV] 0.045
Fermi level wrt. vacuum (HSE) [eV] -2.668
Valence band maximum wrt. vacuum (HSE06) [eV] -2.691
Conduction band minimum wrt. vacuum (HSE06) [eV] -2.646
Interband polarizability (x) [Å] 34.743
Interband polarizability (y) [Å] 34.858
Interband polarizability (z) [Å] 0.436
Plasma frequency (x) [eV Å0.5] 0.197
Plasma frequency (y) [eV Å0.5] 0.557
Energy [eV] -19.341
Magnetic No
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
topology Z2=1
Energy above convex hull [eV/atom] 0.697
Heat of formation [eV/atom] -0.341