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HfNi3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7285 · Space group: R-3m (#166)

Basic Information

Formula
HfNi3
MP-ID
mp-7285
Elements
2
Sites
12
Density
11.7703
g/cm³
Volume
150.07
ų
Cell a
7.0390
Å
Cell b
7.0390
Å
Cell c
7.0390
Å
α Angle
43.52
°
β Angle
43.52
°
γ Angle
43.52
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.19 4.3983 14.2 (1,0,0)
21.76 4.0848 5.0 (1,1,0)
27.18 3.2813 37.1 (2,1,1)
30.66 2.9162 38.1 (2,2,1)
34.37 2.6096 19.9 (1,-1,0)
34.37 2.6096 10.0 (1,0,-1)
38.57 2.3345 1.9 (3,2,2)
40.18 2.2443 14.6 (1,-1,1)
40.18 2.2443 29.2 (1,1,-1)
41.04 2.1991 16.2 (2,0,0)
42.64 2.1205 59.3 (3,3,3)
44.35 2.0424 36.6 (2,0,2)
44.35 2.0424 73.1 (2,2,0)
46.71 1.9447 100.0 (3,1,1)
52.02 1.7581 3.3 (4,3,3)
52.60 1.7399 8.3 (3,3,1)
53.88 1.7016 5.1 (2,-1,0)
53.88 1.7016 2.5 (2,0,-1)
54.57 1.6816 1.3 (2,-1,1)
55.87 1.6457 7.7 (4,2,3)
55.87 1.6457 7.7 (4,3,2)
56.05 1.6406 13.2 (4,2,2)
57.28 1.6084 6.4 (3,1,0)
59.26 1.5593 5.5 (3,0,2)
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Energy Properties

Formation Energy/atom
-0.51544
eV/atom
Energy/atom
-20.78958
eV/atom
Energy above Hull
0.0022
eV/atom
Uncorrected Energy
-20.7896
eV/atom
Volume/atom
12.51
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
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
176.825
GPa
GVRH
75.969
GPa
Young's Modulus E
199.357
GPa
Poisson Ratio ν
0.312
Pugh Ratio K/G
2.328
Vickers Hardness Est.
6.374
GPa
Ductility
Brittle
Anisotropy
0.268
Lame λ
126.179
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.885
Family
Ni-based Alloy
Matrix Element
Ni · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2680
Homogeneous Poisson ν
0.3120
Debye Temperature
364.4
K
Sound Velocity
2,842.1
m/s
Homogeneity
0.3120

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7285
Reference Citation

The crystal structure and related material properties of HfNi3 were obtained from the Materials Project database (MP-ID: mp-7285, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_HfNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03895901
_cell_length_b   7.03895904
_cell_length_c   7.03895916
_cell_angle_alpha   43.52198730
_cell_angle_beta   43.52198113
_cell_angle_gamma   43.52198687
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNi3
_chemical_formula_sum   'Hf3 Ni9'
_cell_volume   150.06746235
_cell_formula_units_Z   3
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  0.78119232  0.78119232  0.78119232  1.0
  Hf  Hf1  1  0.21880768  0.21880768  0.21880768  1.0
  Hf  Hf2  1  0.00000000  -0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.71252959  0.24472062  0.71252959  1.0
  Ni  Ni4  1  0.24472062  0.71252959  0.71252959  1.0
  Ni  Ni5  1  0.71252959  0.71252959  0.24472062  1.0
  Ni  Ni6  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni7  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni8  1  0.50000000  -0.00000000  0.50000000  1.0
  Ni  Ni9  1  0.28747041  0.28747041  0.75527938  1.0
  Ni  Ni10  1  0.75527938  0.28747041  0.28747041  1.0
  Ni  Ni11  1  0.28747041  0.75527938  0.28747041  1.0
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