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HEAS Data Platform · Materials Science Database

Hf2Ni

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-861 · Space group: I4/mcm (#140)

Basic Information

Formula
Hf2Ni
MP-ID
mp-861
Elements
2
Sites
6
Density
13.0534
g/cm³
Volume
105.76
ų
Cell a
5.2361
Å
Cell b
5.2011
Å
Cell c
5.2011
Å
α Angle
75.32
°
β Angle
59.78
°
γ Angle
59.78
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
19.75 4.4942 1.7 (0,1,0)
28.08 3.1779 15.1 (0,1,1)
34.25 2.6180 33.2 (2,1,1)
35.95 2.4981 100.0 (1,-1,1)
35.95 2.4980 100.0 (1,0,2)
39.85 2.2622 19.4 (2,0,1)
39.85 2.2622 6.5 (2,1,0)
40.13 2.2471 5.9 (0,2,0)
40.13 2.2471 5.9 (0,0,2)
44.86 2.0206 43.0 (2,2,0)
45.11 2.0099 11.1 (0,2,-1)
45.11 2.0099 22.3 (0,2,1)
45.11 2.0099 11.1 (0,1,2)
57.84 1.5943 6.1 (2,-1,2)
57.84 1.5943 3.7 (2,2,3)
58.05 1.5889 2.7 (0,2,2)
61.94 1.4981 6.3 (0,3,0)
61.94 1.4981 6.3 (0,0,3)
62.44 1.4873 25.5 (3,0,2)
62.44 1.4873 15.3 (3,2,3)
62.84 1.4787 19.1 (1,-2,2)
62.84 1.4787 19.1 (1,-1,3)
65.70 1.4212 1.4 (0,3,-1)
65.70 1.4212 1.4 (0,3,1)
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Energy Properties

Formation Energy/atom
-0.33118
eV/atom
Energy/atom
-34.42603
eV/atom
Energy above Hull
0.0133
eV/atom
Uncorrected Energy
-34.4260
eV/atom
Volume/atom
17.63
ų
c/a Ratio
0.9933

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
140.732
GPa
GVRH
19.409
GPa
Young's Modulus E
55.668
GPa
Poisson Ratio ν
0.434
Pugh Ratio K/G
7.251
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.711
Lame λ
127.793
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.694
Family
Binary Alloy
Matrix Element
Hf · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.7110
Homogeneous Poisson ν
0.4340
Debye Temperature
158.6
K
Sound Velocity
1,386.7
m/s
Homogeneity
0.4340

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-861
Reference Citation

The crystal structure and related material properties of Hf2Ni were obtained from the Materials Project database (MP-ID: mp-861, 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_Hf2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23608484
_cell_length_b   5.20114253
_cell_length_c   5.20114143
_cell_angle_alpha   75.32295600
_cell_angle_beta   59.77750131
_cell_angle_gamma   59.77751706
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Ni
_chemical_formula_sum   'Hf4 Ni2'
_cell_volume   105.75703483
_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  0.66561080  0.16877940  0.50000000  1.0
  Hf  Hf1  1  0.83438920  0.50000000  0.83122060  1.0
  Hf  Hf2  1  0.33438920  0.83122060  0.50000000  1.0
  Hf  Hf3  1  0.16561080  0.50000000  0.16877940  1.0
  Ni  Ni4  1  0.75000000  -0.00000000  0.00000000  1.0
  Ni  Ni5  1  0.25000000  -0.00000000  0.00000000  1.0
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