Basic Information
Formula
HfZr
MP-ID
mp-983459
Elements
2
Sites
2
Density
9.7869
g/cm³
Volume
45.76
ų
Cell a
3.2188
Å
Cell b
3.2188
Å
Cell c
5.1001
Å
α Angle
90.01
°
β Angle
89.99
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.39 | 5.1001 | 49.6 | (0,0,0,1) |
| 32.11 | 2.7876 | 40.9 | (0,1,-1,0) |
| 32.11 | 2.7876 | 40.9 | (1,0,-1,0) |
| 32.11 | 2.7876 | 40.9 | (1,-1,0,0) |
| 35.19 | 2.5500 | 100.0 | (0,0,0,2) |
| 36.74 | 2.4462 | 68.8 | (1,-1,0,1) |
| 36.74 | 2.4461 | 68.8 | (0,1,-1,-1) |
| 36.74 | 2.4461 | 68.8 | (1,0,-1,1) |
| 36.74 | 2.4460 | 68.8 | (0,1,-1,1) |
| 36.74 | 2.4460 | 68.8 | (1,0,-1,-1) |
| 36.74 | 2.4460 | 68.8 | (1,-1,0,-1) |
| 48.37 | 1.8816 | 13.2 | (1,-1,0,2) |
| 48.37 | 1.8816 | 13.2 | (1,0,-1,2) |
| 48.37 | 1.8816 | 13.2 | (0,1,-1,-2) |
| 48.38 | 1.8815 | 13.2 | (0,1,-1,2) |
| 48.38 | 1.8815 | 13.2 | (1,0,-1,-2) |
| 48.38 | 1.8814 | 13.2 | (1,-1,0,-2) |
| 53.93 | 1.7000 | 3.0 | (0,0,0,3) |
| 57.24 | 1.6094 | 24.5 | (1,1,-2,0) |
| 57.24 | 1.6094 | 24.5 | (1,-2,1,0) |
| 57.24 | 1.6094 | 24.5 | (2,-1,-1,0) |
| 60.30 | 1.5349 | 2.2 | (1,-2,1,1) |
| 60.30 | 1.5349 | 2.2 | (2,-1,-1,1) |
| 60.30 | 1.5348 | 2.2 | (1,1,-2,1) |
Energy Properties
Formation Energy/atom
0.00360
eV/atom
Energy/atom
-33.94700
eV/atom
Energy above Hull
0.0036
eV/atom
Uncorrected Energy
-33.9470
eV/atom
Volume/atom
22.88
ų
c/a Ratio
1.5845
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
101.368
GPa
GVRH
45.497
GPa
Young's Modulus E
118.728
GPa
Poisson Ratio ν
0.305
Pugh Ratio K/G
2.228
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.098
Lame λ
71.037
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.622
Family
Binary Alloy
Matrix Element
Hf · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-983459
Reference Citation
The crystal structure and related material properties of HfZr were obtained from the Materials Project database (MP-ID: mp-983459, 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_HfZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21883082
_cell_length_b 3.21883622
_cell_length_c 5.10008952
_cell_angle_alpha 90.00535601
_cell_angle_beta 89.99455800
_cell_angle_gamma 119.99984797
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfZr
_chemical_formula_sum 'Hf1 Zr1'
_cell_volume 45.76211888
_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
Hf Hf0 1 0.66666447 0.33333553 0.75000079 1.0
Zr Zr1 1 0.33333753 0.66666447 0.25000021 1.0
