HfNi2

Traditional Materials TRA

MP-ID: mp-30708 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

HfNi2

MP-ID

mp-30708

Elements

Sites

Density

12.2164

g/cm³

Volume

80.44

Å³

Cell a

4.8453

Cell b

4.8453

Cell c

4.8453

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
22.47	3.9562	26.6	(1,0,0)
37.11	2.4227	68.8	(2,1,1)
37.11	2.4227	34.4	(1,1,2)
43.82	2.0660	50.0	(2,1,0)
43.82	2.0660	100.0	(1,2,0)
45.88	1.9781	15.2	(2,0,0)
45.88	1.9781	5.1	(0,0,2)
53.49	1.7131	1.5	(2,2,0)
58.73	1.5720	1.7	(3,1,1)
58.73	1.5720	4.0	(2,0,-1)
58.73	1.5720	1.2	(1,1,3)
66.89	1.3987	12.5	(3,1,0)
66.89	1.3987	21.8	(3,2,3)
66.89	1.3987	3.1	(1,0,3)
71.55	1.3187	8.5	(3,0,0)
71.55	1.3187	33.9	(3,3,1)
71.55	1.3187	2.8	(0,0,3)
79.05	1.2113	11.0	(4,2,2)
79.05	1.2113	16.5	(2,4,2)
79.05	1.2113	5.5	(0,2,-2)
83.46	1.1583	2.6	(4,2,1)
83.46	1.1583	2.2	(2,4,1)

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Energy Properties

Formation Energy/atom

-0.46912

eV/atom

Energy/atom

-23.50741

eV/atom

Energy above Hull

0.0482

eV/atom

Uncorrected Energy

-23.5074

eV/atom

Volume/atom

13.41

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.835

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaadmkub aaadrbew aaaelxyw aaaeulzz aaafcaqc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30708

Reference Citation

The crystal structure and related material properties of HfNi2 were obtained from the Materials Project database (MP-ID: mp-30708, 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…

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Raw CIF Data

# generated using pymatgen
data_HfNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84529521
_cell_length_b   4.84529477
_cell_length_c   4.84529437
_cell_angle_alpha   59.99999587
_cell_angle_beta   59.99999883
_cell_angle_gamma   60.00000016
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNi2
_chemical_formula_sum   'Hf2 Ni4'
_cell_volume   80.43509858
_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  0.12500000  0.12500000  0.12500000  1.0
  Hf  Hf1  1  0.87500000  0.87500000  0.87500000  1.0
  Ni  Ni2  1  0.50000000  -0.00000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni4  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni5  1  0.50000000  0.50000000  0.00000000  1.0

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