Structure info
Layer group p-62m
Layer group number 79
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.104
Heat of formation [eV/atom] -1.333
Dynamically stable Yes
Basic properties
Magnetic Yes
Band gap [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.573 0.000 0.000 Yes
2 -3.286 5.692 0.000 Yes
3 0.000 0.000 18.425 No
Lengths [Å] 6.573 6.573 18.425
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 79
Layer group p-62m
Space group number (bulk in AA-stacking) 189
Space group (bulk in AA-stacking) P-62m
Point group -6m2
Inversion symmetry No
Structure data
Formula Zr2Br6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 37.415
Thickness [Å] 3.435

Zr2Br6 (2ZrBr3-2)
Heat of formation [eV/atom] -1.33
Energy above convex hull [eV/atom] 0.10
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

AB3/2ZrBr3/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] 0.00

Cij (N/m) xx yy xy
xx 15.30 5.45 -0.12
yy 5.31 15.57 -0.13
xy 0.00 0.00 9.73
Stiffness tensor eigenvalues
Eigenvalue 0 9.73 N/m
Eigenvalue 1 10.05 N/m
Eigenvalue 2 20.81 N/m

Property Value
Total magnetic moment [μB] 1.987
Magnetic anisotropy energy, xz [meV/unit cell] -0.217
Magnetic anisotropy energy, yz [meV/unit cell] -0.217
Heisenberg model Value
Nearest neighbor exchange coupling [meV] 106.029
Single-ion anisotropy (out-of-plane) [meV] 0.000
Anisotropic exchange (out-of-plane) [meV] 0.104
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 3
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Zr 0.605 -0.038
1 Zr 0.605 -0.038
2 Br -0.003 -0.002
3 Br -0.003 -0.002
4 Br -0.003 -0.002
5 Br -0.003 -0.002
6 Br -0.003 -0.002
7 Br -0.003 -0.002
Property Value
Half-metal gap (PBE) [eV] 3.053
halfmetal_gap_dir 3.148

DOS BZ

AB3/2ZrBr3/2/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.78
1 Zr 1.78
2 Br -0.59
3 Br -0.59
4 Br -0.59
5 Br -0.59
6 Br -0.59
7 Br -0.59

AB3/2ZrBr3/2/rpa-pol-x.png AB3/2ZrBr3/2/rpa-pol-z.png
AB3/2ZrBr3/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 7.718
Interband polarizability (y) [Å] 7.718
Interband polarizability (z) [Å] 0.373
Plasma frequency (x) [eV Å0.5] 1.486
Plasma frequency (y) [eV Å0.5] 1.486

Miscellaneous details
Unique ID 2ZrBr3-2
Number of atoms 8
Number of species 2
Formula Zr2Br6
Reduced formula ZrBr3
Stoichiometry AB3
Unit cell area [Å2] 37.415
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrBr3/Zr2Br6-e33da2247ac2
Old uid Zr2Br6-e33da2247ac2
Space group (bulk in AA-stacking) P-62m
Space group number (bulk in AA-stacking) 189
Point group -6m2
Inversion symmetry No
Layer group number 79
Layer group p-62m
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.435
Structure origin original03-18
Band gap [eV] 0.000
gap_dir 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.103
Fermi level [eV] -1.107
Miscellaneous details
minhessianeig 0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 7.718
Interband polarizability (y) [Å] 7.718
Interband polarizability (z) [Å] 0.373
Plasma frequency (x) [eV Å0.5] 1.486
Plasma frequency (y) [eV Å0.5] 1.486
Energy [eV] -34.979
Magnetic Yes
Total magnetic moment [μB] 1.987
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] -0.217
Magnetic anisotropy energy, yz [meV/unit cell] -0.217
Nearest neighbor exchange coupling [meV] 106.029
Anisotropic exchange (out-of-plane) [meV] 0.104
Single-ion anisotropy (out-of-plane) [meV] 0.000
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 3
Half-metal gap (PBE) [eV] 3.053
halfmetal_gap_dir 3.148
Energy above convex hull [eV/atom] 0.104
Heat of formation [eV/atom] -1.333