Ni3Sb

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976893 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ni3Sb

MP-ID

mp-976893

Elements

Sites

Density

9.8556

g/cm³

Volume

100.36

Å³

Cell a

5.2289

Cell b

5.2289

Cell c

4.2387

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
19.60	4.5284	2.8	(0,1,-1,0)
19.60	4.5284	2.8	(1,0,-1,0)
19.60	4.5283	2.8	(1,-1,0,0)
28.85	3.0946	12.5	(0,1,-1,1)
28.85	3.0946	12.5	(1,0,-1,1)
28.85	3.0945	12.5	(1,-1,0,1)
34.30	2.6145	4.7	(1,1,-2,0)
34.30	2.6144	4.7	(1,-2,1,0)
34.30	2.6144	4.7	(2,-1,-1,0)
39.81	2.2642	24.6	(0,2,-2,0)
39.81	2.2642	24.6	(2,0,-2,0)
39.81	2.2642	24.6	(2,-2,0,0)
42.66	2.1193	80.7	(0,0,0,2)
45.41	1.9971	100.0	(0,2,-2,1)
45.41	1.9971	100.0	(2,0,-2,1)
45.41	1.9971	100.0	(2,-2,0,1)
47.36	1.9195	1.2	(1,0,-1,2)
55.84	1.6464	2.4	(1,1,-2,2)
55.84	1.6464	2.4	(1,-2,1,2)
55.84	1.6464	2.4	(2,-1,-1,2)
58.12	1.5871	1.2	(1,2,-3,1)
58.12	1.5871	1.2	(2,1,-3,1)
58.12	1.5871	1.2	(1,-3,2,1)
58.12	1.5871	1.2	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-0.07967

eV/atom

Energy/atom

-15.49254

eV/atom

Energy above Hull

0.0474

eV/atom

Uncorrected Energy

-15.4925

eV/atom

Volume/atom

12.55

Å³

c/a Ratio

0.8106

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

161.359

GPa

G_VRH

56.636

GPa

Young's Modulus E

152.111

GPa

Poisson Ratio ν

0.343

Pugh Ratio K/G

2.849

Vickers Hardness Est.

3.231

GPa

Ductility

Brittle

Anisotropy

0.337

Lame λ

123.602

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

0.855

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3370

Homogeneous Poisson ν

0.3430

Debye Temperature

344.9

Sound Velocity

2,692.6

m/s

Homogeneity

0.3430

Related Tasks

Related computation task IDs (5)

aaadogzn aaadvqlx aaaeijmz aaaeqdqf aaafbbam

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976893

Reference Citation

The crystal structure and related material properties of Ni3Sb were obtained from the Materials Project database (MP-ID: mp-976893, 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_Ni3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22885970
_cell_length_b   5.22886167
_cell_length_c   4.23866676
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99874435
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Sb
_chemical_formula_sum   'Ni6 Sb2'
_cell_volume   100.36436530
_cell_formula_units_Z   2
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  0.67540056  0.83769993  0.24999997  1.0
  Ni  Ni1  1  0.16230045  0.83770028  0.25000000  1.0
  Ni  Ni2  1  0.83769699  0.67539694  0.74999998  1.0
  Ni  Ni3  1  0.32460459  0.16230313  0.75000002  1.0
  Ni  Ni4  1  0.83769504  0.16230087  0.75000000  1.0
  Ni  Ni5  1  0.16229958  0.32459880  0.25000003  1.0
  Sb  Sb6  1  0.33333428  0.66666844  0.75000000  1.0
  Sb  Sb7  1  0.66666752  0.33333259  0.25000000  1.0

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