Basic Information
Formula
HfIr
MP-ID
mp-1002122
Elements
2
Sites
2
Density
17.7330
g/cm³
Volume
34.71
ų
Cell a
3.2621
Å
Cell b
3.2621
Å
Cell c
3.2621
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 4)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 39.05 | 2.3067 | 100.0 | (1,1,0) |
| 56.41 | 1.6311 | 17.4 | (2,0,0) |
| 70.74 | 1.3318 | 35.5 | (2,1,1) |
| 83.89 | 1.1533 | 11.5 | (2,2,0) |
Energy Properties
Formation Energy/atom
-0.90556
eV/atom
Energy/atom
-10.30337
eV/atom
Energy above Hull
0.0424
eV/atom
Uncorrected Energy
-49.7317
eV/atom
Volume/atom
17.36
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3463
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.009980
μB/ų
Elastic Properties
KVRH
207.546
GPa
GVRH
56.564
GPa
Young's Modulus E
155.560
GPa
Poisson Ratio ν
0.375
Pugh Ratio K/G
3.669
Vickers Hardness Est.
1.631
GPa
Ductility
Brittle
Anisotropy
0.242
Lame λ
169.837
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2420
Homogeneous Poisson ν
0.3750
Debye Temperature
231.6
K
Sound Velocity
2,014.9
m/s
Homogeneity
0.3750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1002122
Reference Citation
The crystal structure and related material properties of HfIr were obtained from the Materials Project database (MP-ID: mp-1002122, 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_HfIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26211488
_cell_length_b 3.26211488
_cell_length_c 3.26211488
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfIr
_chemical_formula_sum 'Hf1 Ir1'
_cell_volume 34.71344805
_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 -0.00000000 0.00000000 -0.00000000 1.0
Ir Ir1 1 0.50000000 0.50000000 0.50000000 1.0
