HfSiNi
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-961686 · Space group: F-43m (#216)
Basic Information
Formula
HfSiNi
MP-ID
mp-961686
Elements
3
Sites
3
Density
8.7042
g/cm³
Volume
50.61
ų
Cell a
4.1518
Å
Cell b
4.1518
Å
Cell c
4.1518
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.29 | 3.3900 | 45.7 | (1,1,1) |
| 30.45 | 2.9358 | 82.9 | (1,1,0) |
| 43.60 | 2.0759 | 100.0 | (2,1,1) |
| 51.63 | 1.7704 | 23.0 | (2,2,1) |
| 54.11 | 1.6950 | 22.0 | (2,2,2) |
| 63.36 | 1.4679 | 16.2 | (2,2,0) |
| 69.82 | 1.3470 | 9.8 | (3,2,2) |
| 71.91 | 1.3129 | 27.7 | (3,2,1) |
| 80.06 | 1.1985 | 33.2 | (3,3,2) |
| 86.04 | 1.1300 | 7.9 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.32492
eV/atom
Energy/atom
-22.29389
eV/atom
Energy above Hull
0.5914
eV/atom
Uncorrected Energy
-7.3554
eV/atom
Volume/atom
16.87
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
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
125.600
GPa
GVRH
20.992
GPa
Young's Modulus E
59.653
GPa
Poisson Ratio ν
0.421
Pugh Ratio K/G
5.983
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.519
Lame λ
111.605
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.333
Element Family
5d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333
High-Entropy Alloy Features
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
0.2860
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.780%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2852
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-63.033
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.230
Family
Hf-rich Multi-Component
Matrix Element
Hf · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5190
Homogeneous Poisson ν
0.4210
Debye Temperature
204.6
K
Sound Velocity
1,763.0
m/s
Homogeneity
0.4210
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-961686
Reference Citation
The crystal structure and related material properties of HfSiNi were obtained from the Materials Project database (MP-ID: mp-961686, 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_HfSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15184252
_cell_length_b 4.15184252
_cell_length_c 4.15184252
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSiNi
_chemical_formula_sum 'Hf1 Si1 Ni1'
_cell_volume 50.60665345
_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
Si Si1 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1.0
