Structure info
Layer group p-3m1
Layer group number 72
Structure origin exfoliated02-21
ICSD id of parent bulk structure ICSD 35700
Stability
Energy above convex hull [eV/atom] 0.068
Heat of formation [eV/atom] -0.971
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 3.453 0.000 0.000 Yes
2 -1.727 2.991 0.000 Yes
3 0.000 0.000 36.378 No
Lengths [Å] 3.453 3.453 36.378
Angles [°] 90.000 90.000 119.998

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] 10.328
Thickness [Å] 6.354

Br2Zr2 (2BrZr-2)
Heat of formation [eV/atom] -0.97
Energy above convex hull [eV/atom] 0.07
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/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 101.36 46.23 -0.11
yy 44.72 100.10 -0.12
xy 0.01 0.01 61.27
Stiffness tensor eigenvalues
Eigenvalue 0 55.26 N/m
Eigenvalue 1 61.27 N/m
Eigenvalue 2 146.20 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.084
DOS BZ

AB/2BrZr/2/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 0.64
1 Zr 0.65
2 Br -0.64
3 Br -0.64

AB/2BrZr/2/rpa-pol-x.png AB/2BrZr/2/rpa-pol-z.png
AB/2BrZr/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 31.365
Interband polarizability (y) [Å] 31.455
Interband polarizability (z) [Å] 0.608
Plasma frequency (x) [eV Å0.5] 5.324
Plasma frequency (y) [eV Å0.5] 5.329

Miscellaneous details
Unique ID 2BrZr-2
Number of atoms 4
Number of species 2
Formula Br2Zr2
Reduced formula BrZr
Stoichiometry AB
Unit cell area [Å2] 10.328
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Zr2Br2
Old uid Br2Zr2-f379db2a4682
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] 6.354
Structure origin exfoliated02-21
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 2.969
Fermi level wrt. vacuum (PBE) [eV] -4.084
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 31.365
Interband polarizability (y) [Å] 31.455
Interband polarizability (z) [Å] 0.608
Plasma frequency (x) [eV Å0.5] 5.324
Plasma frequency (y) [eV Å0.5] 5.329
Energy [eV] -21.860
ICSD id of parent bulk structure ICSD 35700
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] 0.068
Heat of formation [eV/atom] -0.971