Basic Information
Formula
ZrB6
MP-ID
mp-1001788
Elements
2
Sites
7
Density
3.8765
g/cm³
Volume
66.86
ų
Cell a
4.0588
Å
Cell b
4.0588
Å
Cell c
4.0588
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.90 | 4.0588 | 46.6 | (1,0,0) |
| 31.16 | 2.8700 | 100.0 | (1,1,0) |
| 38.41 | 2.3433 | 44.4 | (1,1,1) |
| 44.65 | 2.0294 | 22.5 | (2,0,0) |
| 50.27 | 1.8151 | 46.2 | (2,1,0) |
| 55.45 | 1.6570 | 20.6 | (2,1,1) |
| 64.99 | 1.4350 | 8.4 | (2,2,0) |
| 69.48 | 1.3529 | 27.9 | (2,2,1) |
| 73.83 | 1.2835 | 20.2 | (3,1,0) |
| 78.09 | 1.2238 | 11.0 | (3,1,1) |
| 82.29 | 1.1717 | 1.4 | (2,2,2) |
| 86.45 | 1.1257 | 6.5 | (3,2,0) |
Energy Properties
Formation Energy/atom
-0.05488
eV/atom
Energy/atom
-9.60173
eV/atom
Energy above Hull
0.4023
eV/atom
Uncorrected Energy
-6.9672
eV/atom
Volume/atom
9.55
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0069
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000100
μB/ų
Elastic Properties
KVRH
178.430
GPa
GVRH
52.095
GPa
Young's Modulus E
142.424
GPa
Poisson Ratio ν
0.367
Pugh Ratio K/G
3.425
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
33.501
Lame λ
143.700
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.857
Element Family
N/A
Solute Fraction
0.143
Interstitial Fraction
0.857
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.504
Family
Binary Alloy
Matrix Element
B · 0.857
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001788
Reference Citation
The crystal structure and related material properties of ZrB6 were obtained from the Materials Project database (MP-ID: mp-1001788, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_ZrB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05877400
_cell_length_b 4.05877400
_cell_length_c 4.05877400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrB6
_chemical_formula_sum 'Zr1 B6'
_cell_volume 66.86280762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.19761400 0.50000000 0.50000000 1.0
B B2 1 0.50000000 0.50000000 0.80238600 1.0
B B3 1 0.50000000 0.50000000 0.19761400 1.0
B B4 1 0.50000000 0.19761400 0.50000000 1.0
B B5 1 0.50000000 0.80238600 0.50000000 1.0
B B6 1 0.80238600 0.50000000 0.50000000 1.0
