Structure info
Layer group p-31m
Layer group number 71
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.073
Heat of formation [eV/atom] -1.364
Dynamically stable No
Basic properties
Magnetic Yes
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.586 0.000 0.000 Yes
2 -3.293 5.703 0.000 Yes
3 -0.000 0.000 18.237 No
Lengths [Å] 6.586 6.586 18.237
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 71
Layer group p-31m
Space group number (bulk in AA-stacking) 162
Space group (bulk in AA-stacking) P-31m
Point group -3m
Inversion symmetry Yes
Structure data
Formula Zr2Br6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 37.561
Thickness [Å] 3.218

Zr2Br6 (2ZrBr3-1)
Heat of formation [eV/atom] -1.36
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

AB3/2ZrBr3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -6.23

Cij (N/m) xx yy xy
xx -26.08 60.10 0.14
yy 27.49 9.64 0.07
xy 0.00 -0.00 -45.90
Stiffness tensor eigenvalues
Eigenvalue 0 -52.62 N/m
Eigenvalue 1 -45.90 N/m
Eigenvalue 2 36.18 N/m

Property Value
Total magnetic moment [μB] 1.996
Magnetic anisotropy energy, xz [meV/unit cell] 0.703
Magnetic anisotropy energy, yz [meV/unit cell] 0.684
Heisenberg model Value
Nearest neighbor exchange coupling [meV] 83.001
Single-ion anisotropy (out-of-plane) [meV] 0.000
Anisotropic exchange (out-of-plane) [meV] -0.550
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 0.620 -0.068
1 Zr 0.620 -0.068
2 Br 0.006 0.000
3 Br 0.006 -0.002
4 Br 0.006 -0.002
5 Br 0.006 0.000
6 Br 0.006 -0.002
7 Br 0.006 -0.002

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.342
DOS BZ

AB3/2ZrBr3/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.84
1 Zr 1.84
2 Br -0.61
3 Br -0.61
4 Br -0.62
5 Br -0.61
6 Br -0.61
7 Br -0.62

AB3/2ZrBr3/1/rpa-pol-x.png AB3/2ZrBr3/1/rpa-pol-z.png
AB3/2ZrBr3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 13.186
Interband polarizability (y) [Å] 13.186
Interband polarizability (z) [Å] 0.359
Plasma frequency (x) [eV Å0.5] 2.661
Plasma frequency (y) [eV Å0.5] 2.661

Miscellaneous details
Unique ID 2ZrBr3-1
Number of atoms 8
Number of species 2
Formula Zr2Br6
Reduced formula ZrBr3
Stoichiometry AB3
Unit cell area [Å2] 37.561
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrBr3/Zr2Br6-7f49d473708d
Old uid Zr2Br6-7f49d473708d
Space group (bulk in AA-stacking) P-31m
Space group number (bulk in AA-stacking) 162
Point group -3m
Inversion symmetry Yes
Layer group number 71
Layer group p-31m
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.218
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.109
Miscellaneous details
Fermi level wrt. vacuum (PBE) [eV] -4.342
minhessianeig -6.228
Dynamically stable No
Interband polarizability (x) [Å] 13.186
Interband polarizability (y) [Å] 13.186
Interband polarizability (z) [Å] 0.359
Plasma frequency (x) [eV Å0.5] 2.661
Plasma frequency (y) [eV Å0.5] 2.661
Energy [eV] -35.228
Magnetic Yes
Total magnetic moment [μB] 1.996
Spin axis x
Magnetic anisotropy energy, xz [meV/unit cell] 0.703
Magnetic anisotropy energy, yz [meV/unit cell] 0.684
Nearest neighbor exchange coupling [meV] 83.001
Anisotropic exchange (out-of-plane) [meV] -0.550
Single-ion anisotropy (out-of-plane) [meV] 0.000
Maximum value of Sz at magnetic sites 0.500
Number of nearest neighbors 3
Energy above convex hull [eV/atom] 0.073
Heat of formation [eV/atom] -1.364