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HfNi3

Traditional Materials TRA

MP-ID: mp-1184730 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
HfNi3
MP-ID
mp-1184730
Elements
2
Sites
8
Density
11.4257
g/cm³
Volume
103.06
ų
Cell a
5.2665
Å
Cell b
5.2662
Å
Cell c
4.2907
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
2θd (Å)Ihkl
19.46 4.5611 7.1 (1,0,-1,0)
19.46 4.5608 7.1 (0,1,-1,0)
19.46 4.5607 7.0 (1,-1,0,0)
28.56 3.1252 35.7 (1,0,-1,1)
28.56 3.1251 35.7 (0,1,-1,1)
28.56 3.1251 35.7 (1,-1,0,1)
34.05 2.6333 13.5 (1,1,-2,0)
34.05 2.6333 13.5 (2,-1,-1,0)
34.05 2.6331 13.5 (1,-2,1,0)
39.52 2.2805 24.3 (2,0,-2,0)
39.52 2.2804 24.3 (0,2,-2,0)
39.52 2.2804 24.3 (2,-2,0,0)
42.12 2.1454 82.2 (0,0,0,2)
45.02 2.0138 100.0 (2,0,-2,1)
45.02 2.0137 100.0 (0,2,-2,1)
45.02 2.0136 99.9 (2,-2,0,1)
46.80 1.9413 1.6 (1,0,-1,2)
46.80 1.9413 1.6 (0,1,-1,2)
46.80 1.9413 1.6 (1,-1,0,2)
53.13 1.7239 2.1 (2,1,-3,0)
53.13 1.7239 2.1 (3,-1,-2,0)
53.13 1.7239 2.1 (1,2,-3,0)
53.13 1.7238 2.1 (3,-2,-1,0)
53.13 1.7238 2.1 (1,-3,2,0)
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Energy Properties

Formation Energy/atom
-0.50597
eV/atom
Energy/atom
-20.78011
eV/atom
Energy above Hull
0.0117
eV/atom
Uncorrected Energy
-7.3508
eV/atom
Volume/atom
12.88
ų
c/a Ratio
0.8147

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

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
0.879
Family
Ni-based Alloy
Matrix Element
Ni · 0.750

Related Tasks

Related computation task IDs (1)
aaaeflih

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1184730
Reference Citation

The crystal structure and related material properties of HfNi3 were obtained from the Materials Project database (MP-ID: mp-1184730, 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

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   5.26649501
_cell_length_b   5.26620126
_cell_length_c   4.29073700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99632423
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNi3
_chemical_formula_sum   'Hf2 Ni6'
_cell_volume   103.06180419
_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  0.33337600  0.66666700  0.75000100  1.0
  Hf  Hf1  1  0.66666700  0.33334700  0.25000100  1.0
  Ni  Ni2  1  0.15714700  0.31431500  0.25000100  1.0
  Ni  Ni3  1  0.68570700  0.84286000  0.25000100  1.0
  Ni  Ni4  1  0.15713000  0.84286400  0.25000100  1.0
  Ni  Ni5  1  0.84276700  0.68556000  0.75000100  1.0
  Ni  Ni6  1  0.31441100  0.15721900  0.75000100  1.0
  Ni  Ni7  1  0.84279800  0.15716600  0.75000100  1.0
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