NbNi3

传统材料 TRA

MP-ID: mp-999378 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

NbNi3

MP-ID

mp-999378

Elements

Sites

Density

8.8841

g/cm³

Volume

50.28

Å³

Cell a

4.1428

Cell b

4.1428

Cell c

4.1428

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-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
26.35	3.3826	2.9	(1,1,1)
30.52	2.9294	1.5	(1,1,0)
43.70	2.0714	100.0	(2,1,1)
51.75	1.7665	1.4	(2,2,1)
63.52	1.4647	15.4	(2,2,0)
80.28	1.1959	30.1	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.12086

eV/atom

Energy/atom

-6.98129

eV/atom

Energy above Hull

0.1718

eV/atom

Uncorrected Energy

-6.9813

eV/atom

Volume/atom

12.57

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3703

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007370

μB/Å³

Elastic Properties

K_VRH

200.065

GPa

G_VRH

-347.196

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-0.576

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-5.222

Lame λ

431.529

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.817

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (5)

aaacipzf aaadehkw aaadwohr aaaetugf aaafiuju

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999378

Reference Citation

The crystal structure and related material properties of NbNi3 were obtained from the Materials Project database (MP-ID: mp-999378, 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_NbNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14279438
_cell_length_b   4.14279438
_cell_length_c   4.14279438
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi3
_chemical_formula_sum   'Nb1 Ni3'
_cell_volume   50.27651171
_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  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni3  1  0.25000000  0.25000000  0.25000000  1.0

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