Nb3Ni

传统材料 TRA

MP-ID: mp-999394 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Nb3Ni

MP-ID

mp-999394

Elements

Sites

Density

8.4309

g/cm³

Volume

66.46

Å³

Cell a

5.0694

Cell b

5.0694

Cell c

5.0694

α Angle

133.93

β Angle

133.93

γ Angle

67.20

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
24.80	3.5907	2.4	(1,0,-1)
38.53	2.3366	100.0	(2,0,-1)
42.83	2.1112	18.4	(2,2,-2)
45.74	1.9836	30.3	(1,-1,1)
64.45	1.4456	20.9	(3,1,-3)
66.68	1.4026	9.4	(2,-2,0)
75.59	1.2580	12.9	(3,3,-4)
79.74	1.2026	22.3	(3,-1,-2)
82.58	1.1683	10.2	(4,0,-2)

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Energy Properties

Formation Energy/atom

0.10147

eV/atom

Energy/atom

-8.91954

eV/atom

Energy above Hull

0.2132

eV/atom

Uncorrected Energy

-8.9195

eV/atom

Volume/atom

16.61

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

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.789

Family

Binary Alloy

Matrix Element

Nb · 0.750

Related Tasks

Related computation task IDs (5)

aaacirbh aaaddigo aaadwluz aaaerxfx aaafsjcc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999394

Reference Citation

The crystal structure and related material properties of Nb3Ni were obtained from the Materials Project database (MP-ID: mp-999394, 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_Nb3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06934898
_cell_length_b   5.06934898
_cell_length_c   5.06934898
_cell_angle_alpha   133.92984270
_cell_angle_beta   133.92984270
_cell_angle_gamma   67.19760807
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Ni
_chemical_formula_sum   'Nb3 Ni1'
_cell_volume   66.45601286
_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  0.50000000  0.50000000  0.00000000  1.0
  Nb  Nb1  1  0.75000000  0.25000000  0.50000000  1.0
  Nb  Nb2  1  0.25000000  0.75000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1.0

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