Basic Information
Formula
HfNiSn
MP-ID
mp-636297
Elements
3
Sites
3
Density
8.9401
g/cm³
Volume
66.10
ų
Cell a
4.5385
Å
Cell b
4.5385
Å
Cell c
4.5385
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.01 | 3.7057 | 63.3 | (1,1,1) |
| 39.72 | 2.2693 | 100.0 | (2,1,1) |
| 46.95 | 1.9352 | 32.5 | (2,2,1) |
| 57.43 | 1.6046 | 17.1 | (2,2,0) |
| 63.14 | 1.4725 | 13.7 | (3,2,2) |
| 72.09 | 1.3102 | 34.8 | (3,3,2) |
| 77.23 | 1.2352 | 10.4 | (3,3,3) |
| 85.60 | 1.1346 | 11.4 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.25345
eV/atom
Energy/atom
-6.32885
eV/atom
Energy above Hull
0.8842
eV/atom
Uncorrected Energy
-6.3289
eV/atom
Volume/atom
22.03
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.333
Element Family
5d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.4489
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.351%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3000
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.144
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-636297
Reference Citation
The crystal structure and related material properties of HfNiSn were obtained from the Materials Project database (MP-ID: mp-636297, 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_HfNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53851962
_cell_length_b 4.53851962
_cell_length_c 4.53851962
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNiSn
_chemical_formula_sum 'Hf1 Ni1 Sn1'
_cell_volume 66.10398694
_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 0.25000000 0.25000000 0.25000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1.0
