Nb3Ni

Traditional Materials TRA

MP-ID: mp-999437 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Nb3Ni

MP-ID

mp-999437

Elements

Sites

Density

8.4610

g/cm³

Volume

66.22

Å³

Cell a

4.0457

Cell b

4.0457

Cell c

4.0457

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 8)

2θ	d (Å)	I	hkl
21.97	4.0457	2.5	(1,0,0)
31.27	2.8608	2.0	(1,1,0)
38.54	2.3358	100.0	(1,1,1)
44.80	2.0229	48.3	(2,0,0)
50.44	1.8093	1.1	(2,1,0)
65.23	1.4304	30.2	(2,2,0)
78.39	1.2198	35.0	(3,1,1)
82.61	1.1679	10.2	(2,2,2)

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Energy Properties

Formation Energy/atom

0.10820

eV/atom

Energy/atom

-8.91281

eV/atom

Energy above Hull

0.2199

eV/atom

Uncorrected Energy

-8.9128

eV/atom

Volume/atom

16.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0039

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

K_VRH

187.032

GPa

G_VRH

31.409

GPa

Young's Modulus E

89.232

GPa

Poisson Ratio ν

0.420

Pugh Ratio K/G

5.955

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-5.585

Lame λ

166.093

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.785

Family

Binary Alloy

Matrix Element

Nb · 0.750

Related Tasks

Related computation task IDs (5)

aaacipyb aaadwnuh aaadxmje aaaetrdo aaafcnai

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999437

Reference Citation

The crystal structure and related material properties of Nb3Ni were obtained from the Materials Project database (MP-ID: mp-999437, 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

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Raw CIF Data

# generated using pymatgen
data_Nb3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04572600
_cell_length_b   4.04572600
_cell_length_c   4.04572600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Ni
_chemical_formula_sum   'Nb3 Ni1'
_cell_volume   66.22003401
_cell_formula_units_Z   1
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  0.00000000  0.50000000  0.50000000  1.0
  Nb  Nb1  1  0.50000000  0.50000000  0.00000000  1.0
  Nb  Nb2  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1.0

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