Hf2Ni2Sn
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-646507 · Space group: P4/mbm (#127)
Basic Information
Formula
Hf2Ni2Sn
MP-ID
mp-646507
Elements
3
Sites
10
Density
11.6505
g/cm³
Volume
169.06
ų
Cell a
7.0622
Å
Cell b
7.0622
Å
Cell c
3.3898
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mbm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 17.76 | 4.9937 | 1.5 | (1,1,0) |
| 25.22 | 3.5311 | 2.0 | (2,0,0) |
| 26.29 | 3.3898 | 2.6 | (0,0,1) |
| 28.26 | 3.1583 | 26.5 | (2,1,0) |
| 31.91 | 2.8047 | 13.9 | (1,1,1) |
| 35.97 | 2.4969 | 11.0 | (2,2,0) |
| 36.75 | 2.4454 | 41.5 | (2,0,1) |
| 38.98 | 2.3108 | 100.0 | (2,1,1) |
| 40.39 | 2.2333 | 47.1 | (3,1,0) |
| 46.36 | 1.9587 | 2.1 | (3,2,0) |
| 51.78 | 1.7655 | 2.7 | (4,0,0) |
| 53.50 | 1.7128 | 11.2 | (4,1,0) |
| 54.07 | 1.6959 | 2.3 | (3,2,1) |
| 54.11 | 1.6949 | 13.9 | (0,0,2) |
| 55.18 | 1.6646 | 6.2 | (3,3,0) |
| 58.44 | 1.5791 | 5.5 | (4,2,0) |
| 58.99 | 1.5659 | 3.5 | (4,0,1) |
| 60.57 | 1.5288 | 15.7 | (4,1,1) |
| 62.12 | 1.4941 | 17.4 | (3,3,1) |
| 62.16 | 1.4934 | 6.3 | (2,1,2) |
| 66.70 | 1.4023 | 3.8 | (2,2,2) |
| 69.64 | 1.3501 | 18.9 | (3,1,2) |
| 72.01 | 1.3114 | 2.0 | (5,2,0) |
| 73.92 | 1.2821 | 9.2 | (5,1,1) |
Energy Properties
Formation Energy/atom
-0.56560
eV/atom
Energy/atom
-7.66244
eV/atom
Energy above Hull
0.0205
eV/atom
Uncorrected Energy
-7.6624
eV/atom
Volume/atom
16.91
ų
c/a Ratio
0.4800
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
154.562
GPa
GVRH
67.477
GPa
Young's Modulus E
176.715
GPa
Poisson Ratio ν
0.309
Pugh Ratio K/G
2.291
Vickers Hardness Est.
5.911
GPa
Ductility
Brittle
Anisotropy
0.224
Lame λ
109.577
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.400
Element Family
5d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.4309
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.232%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3075
smaller = more stable mixing
VEC
6.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-36.528
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.454
Family
Hf-rich Multi-Component
Matrix Element
Hf · 0.400
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2240
Homogeneous Poisson ν
0.3090
Debye Temperature
312.1
K
Sound Velocity
2,691.4
m/s
Homogeneity
0.3090
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-646507
Reference Citation
The crystal structure and related material properties of Hf2Ni2Sn were obtained from the Materials Project database (MP-ID: mp-646507, 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_Hf2Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06214500
_cell_length_b 7.06214500
_cell_length_c 3.38980100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Ni2Sn
_chemical_formula_sum 'Hf4 Ni4 Sn2'
_cell_volume 169.06256898
_cell_formula_units_Z 2
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 0.66708900 0.16708900 0.50000000 1.0
Hf Hf1 1 0.33291100 0.83291100 0.50000000 1.0
Hf Hf2 1 0.83291100 0.66708900 0.50000000 1.0
Hf Hf3 1 0.16708900 0.33291100 0.50000000 1.0
Ni Ni4 1 0.62540400 0.87459600 0.00000000 1.0
Ni Ni5 1 0.12540400 0.62540400 0.00000000 1.0
Ni Ni6 1 0.87459600 0.37459600 0.00000000 1.0
Ni Ni7 1 0.37459600 0.12540400 0.00000000 1.0
Sn Sn8 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.00000000 1.0
