Basic Information
Formula
HfInNi2
MP-ID
mp-640024
Elements
3
Sites
4
Density
11.4689
g/cm³
Volume
59.46
ų
Cell a
4.3811
Å
Cell b
4.3811
Å
Cell c
4.3811
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.89 | 3.5772 | 4.7 | (1,1,1) |
| 28.82 | 3.0979 | 19.0 | (1,1,0) |
| 41.21 | 2.1906 | 100.0 | (2,1,1) |
| 48.75 | 1.8681 | 2.6 | (2,2,1) |
| 51.06 | 1.7886 | 5.5 | (2,2,2) |
| 59.70 | 1.5490 | 16.3 | (2,2,0) |
| 65.69 | 1.4214 | 1.1 | (3,2,2) |
| 67.62 | 1.3854 | 7.3 | (3,2,1) |
| 75.11 | 1.2647 | 32.5 | (3,3,2) |
| 89.47 | 1.0953 | 10.7 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.39296
eV/atom
Energy/atom
-6.46212
eV/atom
Energy above Hull
0.0346
eV/atom
Uncorrected Energy
-6.4621
eV/atom
Volume/atom
14.87
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
145.405
GPa
GVRH
57.313
GPa
Young's Modulus E
151.972
GPa
Poisson Ratio ν
0.326
Pugh Ratio K/G
2.537
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.626
Lame λ
107.196
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.651
Family
Ni-based Alloy
Matrix Element
Ni · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-640024
Reference Citation
The crystal structure and related material properties of HfInNi2 were obtained from the Materials Project database (MP-ID: mp-640024, 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_HfInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38114028
_cell_length_b 4.38114028
_cell_length_c 4.38114028
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfInNi2
_chemical_formula_sum 'Hf1 In1 Ni2'
_cell_volume 59.46295381
_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 0.50000000 0.50000000 0.50000000 1.0
In In1 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni2 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni3 1 0.75000000 0.75000000 0.75000000 1.0
