Structure info
Layer group p-3m1
Layer group number 72
Structure origin exfoliated02-21
COD id of parent bulk structure COD 4343762
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -1.039
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.535 0.000 0.000 Yes
2 -1.767 3.061 0.000 Yes
3 0.000 -0.000 36.080 No
Lengths [Å] 3.535 3.535 36.080
Angles [°] 90.000 90.000 120.000

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] 10.821
Thickness [Å] 6.120

Br2Zr2 (2BrZr-1)
Heat of formation [eV/atom] -1.04
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

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

Cij (N/m) xx yy xy
xx 79.34 43.83 -0.00
yy 43.85 79.28 -0.00
xy 0.00 -0.00 32.64
Stiffness tensor eigenvalues
Eigenvalue 0 32.64 N/m
Eigenvalue 1 35.47 N/m
Eigenvalue 2 123.16 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.045
Valence band maximum wrt. vacuum (PBE) -3.463
Conduction band minimum wrt. vacuum (PBE) -3.463
DOS BZ

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

AB/2BrZr/1/berry-phases0.png

AB/2BrZr/1/rpa-pol-x.png AB/2BrZr/1/rpa-pol-z.png
AB/2BrZr/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 65.343
Interband polarizability (y) [Å] 65.343
Interband polarizability (z) [Å] 0.587
Plasma frequency (x) [eV Å0.5] 1.529
Plasma frequency (y) [eV Å0.5] 1.529

Miscellaneous details
Unique ID 2BrZr-1
Number of atoms 4
Number of species 2
Formula Br2Zr2
Reduced formula BrZr
Stoichiometry AB
Unit cell area [Å2] 10.821
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Zr6Br6
Old uid Br2Zr2-9f1f7cc976e2
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] 6.120
Structure origin exfoliated02-21
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.045
gap_dir_nosoc 0.000
Miscellaneous details
Vacuum level [eV] 2.829
Fermi level wrt. vacuum (PBE) [eV] -3.463
Valence band maximum wrt. vacuum (PBE) [eV] -3.463
Conduction band minimum wrt. vacuum (PBE) [eV] -3.463
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 65.343
Interband polarizability (y) [Å] 65.343
Interband polarizability (z) [Å] 0.587
Plasma frequency (x) [eV Å0.5] 1.529
Plasma frequency (y) [eV Å0.5] 1.529
Energy [eV] -22.130
COD id of parent bulk structure COD 4343762
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] 0.000
Heat of formation [eV/atom] -1.039