NbNi2

Traditional Materials TRA

MP-ID: mp-1077429 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

NbNi2

MP-ID

mp-1077429

Elements

Sites

Density

8.9716

g/cm³

Volume

77.85

Å³

Cell a

4.7927

Cell b

4.7927

Cell c

4.7927

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 6)

2θ	d (Å)	I	hkl
37.53	2.3964	42.0	(2,1,1)
44.32	2.0436	100.0	(2,2,1)
46.41	1.9566	27.8	(2,2,2)
67.73	1.3835	14.2	(3,3,2)
72.46	1.3044	28.6	(3,3,3)
80.09	1.1982	23.1	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.18001

eV/atom

Energy/atom

-7.40053

eV/atom

Energy above Hull

0.0876

eV/atom

Uncorrected Energy

-7.4005

eV/atom

Volume/atom

12.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2328

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028680

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

0.854

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaadcpfl aaadmehm aaadwgcx aaaeslnb aaafbqyh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077429

Reference Citation

The crystal structure and related material properties of NbNi2 were obtained from the Materials Project database (MP-ID: mp-1077429, 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_NbNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79273158
_cell_length_b   4.79273158
_cell_length_c   4.79273158
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2
_chemical_formula_sum   'Nb2 Ni4'
_cell_volume   77.84564513
_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
  Nb  Nb0  1  0.25000000  0.25000000  0.25000000  1.0
  Nb  Nb1  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.62500000  0.62500000  0.12500000  1.0
  Ni  Ni3  1  0.62500000  0.12500000  0.62500000  1.0
  Ni  Ni4  1  0.12500000  0.62500000  0.62500000  1.0
  Ni  Ni5  1  0.62500000  0.62500000  0.62500000  1.0

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