NbNi2

Traditional Materials TRA

MP-ID: mp-1103618 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NbNi2

MP-ID

mp-1103618

Elements

Sites

Density

9.0205

g/cm³

Volume

154.85

Å³

Cell a

4.7921

Cell b

4.7921

Cell c

7.7864

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

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 24)

2θ	d (Å)	I	hkl
31.51	2.8394	2.5	(1,-1,0,2)
31.51	2.8393	4.9	(1,0,-1,2)
37.54	2.3961	38.8	(2,-1,-1,0)
37.54	2.3960	19.4	(1,1,-2,0)
41.01	2.2006	33.2	(1,-1,0,3)
41.02	2.2005	66.4	(1,0,-1,3)
43.62	2.0751	5.6	(2,-2,0,0)
43.62	2.0750	11.3	(2,0,-2,0)
44.39	2.0406	100.0	(2,-1,-1,2)
44.40	2.0405	50.0	(1,1,-2,2)
45.22	2.0051	31.2	(2,-2,0,1)
45.23	2.0050	62.4	(2,0,-2,1)
46.66	1.9466	24.3	(0,0,0,4)
49.79	1.8312	3.6	(2,-2,0,2)
49.80	1.8311	7.1	(2,0,-2,2)
51.88	1.7624	2.4	(1,-1,0,4)
51.88	1.7624	4.7	(1,0,-1,4)
63.84	1.4580	2.4	(1,-1,0,5)
63.84	1.4580	4.9	(1,0,-1,5)
67.73	1.3834	3.3	(3,-3,0,0)
67.74	1.3833	6.5	(3,0,-3,0)
70.10	1.3425	12.1	(3,-2,-1,3)
70.10	1.3425	12.1	(3,-1,-2,3)
70.10	1.3424	12.1	(2,1,-3,3)

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Energy Properties

Formation Energy/atom

-0.19138

eV/atom

Energy/atom

-7.41190

eV/atom

Energy above Hull

0.0763

eV/atom

Uncorrected Energy

-7.4119

eV/atom

Volume/atom

12.90

Å³

c/a Ratio

1.6248

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0114

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

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

0.862

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (1)

aaaefoge

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103618

Reference Citation

The crystal structure and related material properties of NbNi2 were obtained from the Materials Project database (MP-ID: mp-1103618, 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_NbNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79210230
_cell_length_b   4.79210230
_cell_length_c   7.78637000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00271015
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2
_chemical_formula_sum   'Nb4 Ni8'
_cell_volume   154.84813176
_cell_formula_units_Z   4
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  0.66671500  0.33328500  0.55517800  1.0
  Nb  Nb1  1  0.33328500  0.66671500  0.44482200  1.0
  Nb  Nb2  1  0.33328500  0.66671500  0.05517800  1.0
  Nb  Nb3  1  0.66671500  0.33328500  0.94482200  1.0
  Ni  Ni4  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni5  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni6  1  0.16881100  0.33763500  0.75000000  1.0
  Ni  Ni7  1  0.16878900  0.83121100  0.75000000  1.0
  Ni  Ni8  1  0.66236500  0.83118900  0.75000000  1.0
  Ni  Ni9  1  0.83118900  0.66236500  0.25000000  1.0
  Ni  Ni10  1  0.83121100  0.16878900  0.25000000  1.0
  Ni  Ni11  1  0.33763500  0.16881100  0.25000000  1.0

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