Structure info
Layer group p4/nmm
Layer group number 64
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.455
Heat of formation [eV/atom] -0.584
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.081 -0.000 0.000 Yes
2 0.000 4.081 0.000 Yes
3 0.000 0.000 19.172 No
Lengths [Å] 4.081 4.081 19.172
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 64
Layer group p4/nmm
Space group number (bulk in AA-stacking) 129
Space group (bulk in AA-stacking) P4/nmm
Point group 4/mmm
Inversion symmetry Yes
Structure data
Formula Br2Zr2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 16.657
Thickness [Å] 3.990

Br2Zr2 (2BrZr-3)
Heat of formation [eV/atom] -0.58
Energy above convex hull [eV/atom] 0.46
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/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.68

Cij (N/m) xx yy xy
xx 44.02 56.74 -0.00
yy 56.74 44.02 -0.00
xy -0.00 -0.00 36.40
Stiffness tensor eigenvalues
Eigenvalue 0 -12.73 N/m
Eigenvalue 1 36.40 N/m
Eigenvalue 2 100.76 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -3.820
DOS BZ

AB/2BrZr/3/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Br -0.66
1 Br -0.66
2 Zr 0.66
3 Zr 0.66

AB/2BrZr/3/rpa-pol-x.png AB/2BrZr/3/rpa-pol-z.png
AB/2BrZr/3/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 11.295
Interband polarizability (y) [Å] 11.295
Interband polarizability (z) [Å] 0.391
Plasma frequency (x) [eV Å0.5] 7.095
Plasma frequency (y) [eV Å0.5] 7.095

Miscellaneous details
Unique ID 2BrZr-3
Number of atoms 4
Number of species 2
Formula Br2Zr2
Reduced formula BrZr
Stoichiometry AB
Unit cell area [Å2] 16.657
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/BrZr/Br2Zr2-842b657648e3
Old uid Br2Zr2-842b657648e3
Space group (bulk in AA-stacking) P4/nmm
Space group number (bulk in AA-stacking) 129
Point group 4/mmm
Inversion symmetry Yes
Layer group number 64
Layer group p4/nmm
2D Bravais type Square (tp)
Thickness [Å] 3.990
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.444
Fermi level wrt. vacuum (PBE) [eV] -3.820
minhessianeig -0.677
Dynamically stable No
Interband polarizability (x) [Å] 11.295
Interband polarizability (y) [Å] 11.295
Interband polarizability (z) [Å] 0.391
Plasma frequency (x) [eV Å0.5] 7.095
Plasma frequency (y) [eV Å0.5] 7.095
Energy [eV] -20.310
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] 0.455
Heat of formation [eV/atom] -0.584