Ni3Bi

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976799 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ni3Bi

MP-ID

mp-976799

Elements

Sites

Density

11.4526

g/cm³

Volume

55.83

Å³

Cell a

3.8220

Cell b

3.8220

Cell c

3.8220

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 11)

2θ	d (Å)	I	hkl
23.27	3.8220	38.3	(1,0,0)
33.15	2.7026	32.6	(1,1,0)
40.90	2.2066	100.0	(1,1,1)
47.58	1.9110	48.2	(2,0,0)
53.62	1.7093	18.1	(2,1,0)
59.22	1.5603	13.8	(2,1,1)
69.57	1.3513	30.2	(2,2,0)
74.47	1.2740	9.4	(3,0,0)
79.26	1.2086	6.5	(3,1,0)
83.98	1.1524	36.5	(3,1,1)
88.65	1.1033	10.9	(2,2,2)

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Energy Properties

Formation Energy/atom

0.17344

eV/atom

Energy/atom

-23.43842

eV/atom

Energy above Hull

0.1734

eV/atom

Uncorrected Energy

-5.1435

eV/atom

Volume/atom

13.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3245

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005810

μB/Å³

Elastic Properties

K_VRH

136.809

GPa

G_VRH

40.924

GPa

Young's Modulus E

111.640

GPa

Poisson Ratio ν

0.364

Pugh Ratio K/G

3.343

Vickers Hardness Est.

1.274

GPa

Ductility

Brittle

Anisotropy

0.024

Lame λ

109.526

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 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

0.771

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0240

Homogeneous Poisson ν

0.3640

Debye Temperature

263.2

Sound Velocity

2,129.4

m/s

Homogeneity

0.3640

Related Tasks

Related computation task IDs (5)

aaadnyns aaadwjck aaadyaep aaaetgue aaafsnui

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976799

Reference Citation

The crystal structure and related material properties of Ni3Bi were obtained from the Materials Project database (MP-ID: mp-976799, 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_Ni3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82200700
_cell_length_b   3.82200700
_cell_length_c   3.82200700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Bi
_chemical_formula_sum   'Ni3 Bi1'
_cell_volume   55.83087501
_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
  Ni  Ni0  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni1  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.00000000  1.0
  Bi  Bi3  1  0.00000000  0.00000000  0.00000000  1.0

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