Basic Information
Formula
ZrB
MP-ID
mp-1014246
Elements
2
Sites
4
Density
5.7148
g/cm³
Volume
59.30
ų
Cell a
3.6198
Å
Cell b
3.6198
Å
Cell c
5.2255
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.47 | 3.1348 | 11.2 | (1,0,-1,0) |
| 28.47 | 3.1348 | 5.6 | (1,-1,0,0) |
| 33.33 | 2.6882 | 100.0 | (1,0,-1,1) |
| 34.32 | 2.6128 | 17.1 | (0,0,0,2) |
| 45.18 | 2.0071 | 18.6 | (1,0,-1,2) |
| 50.42 | 1.8099 | 23.2 | (2,-1,-1,0) |
| 58.92 | 1.5674 | 2.3 | (2,0,-2,0) |
| 60.84 | 1.5226 | 16.8 | (1,0,-1,3) |
| 61.79 | 1.5013 | 16.0 | (2,0,-2,1) |
| 62.42 | 1.4878 | 17.8 | (2,-1,-1,2) |
| 70.00 | 1.3441 | 3.2 | (2,0,-2,2) |
| 70.00 | 1.3441 | 1.6 | (2,-2,0,2) |
| 72.33 | 1.3064 | 2.5 | (0,0,0,4) |
| 79.48 | 1.2059 | 1.8 | (1,0,-1,4) |
| 81.18 | 1.1849 | 1.2 | (3,-1,-2,0) |
| 82.85 | 1.1651 | 6.8 | (2,0,-2,3) |
| 83.70 | 1.1555 | 8.9 | (3,-1,-2,1) |
| 83.70 | 1.1555 | 4.4 | (3,-2,-1,1) |
Energy Properties
Formation Energy/atom
-0.47043
eV/atom
Energy/atom
-15.51850
eV/atom
Energy above Hull
0.3296
eV/atom
Uncorrected Energy
-8.0245
eV/atom
Volume/atom
14.82
ų
c/a Ratio
1.4436
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
159.802
GPa
GVRH
84.523
GPa
Young's Modulus E
215.563
GPa
Poisson Ratio ν
0.275
Pugh Ratio K/G
1.891
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.230
Lame λ
103.453
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.589
Family
Zr-based Alloy
Matrix Element
Zr · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014246
Reference Citation
The crystal structure and related material properties of ZrB were obtained from the Materials Project database (MP-ID: mp-1014246, 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_ZrB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61978768
_cell_length_b 3.61978768
_cell_length_c 5.22551900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999423
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrB
_chemical_formula_sum 'Zr2 B2'
_cell_volume 59.29612106
_cell_formula_units_Z 2
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 0.33333300 0.66666700 0.25000000 1.0
Zr Zr1 1 0.66666700 0.33333300 0.75000000 1.0
B B2 1 0.00000000 0.00000000 0.00000000 1.0
B B3 1 0.00000000 0.00000000 0.50000000 1.0
