HfNiSn
Elasticity Data ELAMP-ID: mp-924128 · Space group: F-43m (#216)
Basic Information
Formula
HfNiSn
MP-ID
mp-924128
Elements
3
Sites
3
Density
10.5773
g/cm³
Volume
55.87
ų
Cell a
4.2911
Å
Cell b
4.2911
Å
Cell c
4.2911
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
Yes
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.42 | 3.5037 | 8.5 | (1,0,0) |
| 25.42 | 3.5037 | 8.5 | (0,1,0) |
| 29.44 | 3.0343 | 63.7 | (1,1,0) |
| 42.12 | 2.1456 | 100.0 | (1,0,-1) |
| 42.12 | 2.1456 | 20.0 | (1,2,1) |
| 49.84 | 1.8297 | 4.5 | (1,1,-1) |
| 49.84 | 1.8297 | 3.2 | (1,2,0) |
| 52.22 | 1.7518 | 4.5 | (2,0,0) |
| 52.22 | 1.7518 | 9.1 | (0,2,0) |
| 52.22 | 1.7518 | 4.5 | (2,2,2) |
| 61.08 | 1.5171 | 13.4 | (2,0,2) |
| 61.08 | 1.5171 | 6.7 | (2,2,0) |
| 67.25 | 1.3922 | 1.2 | (2,0,-1) |
| 67.25 | 1.3922 | 1.2 | (0,2,-1) |
| 69.24 | 1.3570 | 12.2 | (2,1,-1) |
| 69.24 | 1.3570 | 12.2 | (3,2,1) |
| 76.97 | 1.2387 | 13.7 | (2,-1,-1) |
| 76.97 | 1.2387 | 13.7 | (1,1,-2) |
| 76.97 | 1.2387 | 13.7 | (3,3,2) |
| 82.61 | 1.1679 | 1.2 | (3,2,0) |
Energy Properties
Formation Energy/atom
-0.63073
eV/atom
Energy/atom
-7.21303
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.9793
eV/atom
Volume/atom
18.62
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.387
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
127.878
GPa
GVRH
77.933
GPa
Young's Modulus E
194.323
GPa
Poisson Ratio ν
0.247
Pugh Ratio K/G
1.641
Vickers Hardness Est.
11.324
GPa
Ductility
Ductile
Anisotropy
0.017
Lame λ
75.923
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
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0170
Homogeneous Poisson ν
0.2470
Debye Temperature
338.3
K
Sound Velocity
3,012.3
m/s
Homogeneity
0.2470
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-924128
Reference Citation
The crystal structure and related material properties of HfNiSn were obtained from the Materials Project database (MP-ID: mp-924128, 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 4.29111286
_cell_length_b 4.29111233
_cell_length_c 4.29111276
_cell_angle_alpha 60.00000458
_cell_angle_beta 60.00000863
_cell_angle_gamma 60.00001091
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfNiSn
_chemical_formula_sum 'Hf1 Ni1 Sn1'
_cell_volume 55.87207864
_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
Ni Ni1 1 0.25000000 0.25000000 0.25000000 1.0
Sn Sn2 1 0.50000000 0.50000000 0.50000000 1.0
