Ni3Sb

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-672371 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Ni3Sb

MP-ID

mp-672371

Elements

Sites

Density

9.8760

g/cm³

Volume

100.16

Å³

Cell a

4.2442

Cell b

4.4888

Cell c

5.2573

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
26.10	3.4137	6.8	(0,1,1)
27.00	3.3024	7.8	(1,0,1)
28.95	3.0839	6.1	(1,1,0)
33.69	2.6600	2.1	(1,1,1)
34.11	2.6286	2.2	(0,0,2)
39.74	2.2683	18.2	(0,1,2)
40.18	2.2444	16.2	(0,2,0)
42.60	2.1221	37.6	(2,0,0)
43.86	2.0642	1.5	(0,2,1)
45.33	2.0005	100.0	(1,1,2)
45.73	1.9841	38.4	(1,2,0)
50.65	1.8023	2.3	(2,1,1)
55.67	1.6512	1.1	(2,0,2)
56.84	1.6198	1.1	(1,0,3)
59.67	1.5497	10.4	(2,1,2)
59.99	1.5420	9.4	(2,2,0)
62.80	1.4796	1.1	(2,2,1)
68.90	1.3629	1.3	(1,3,1)
71.83	1.3143	7.3	(0,0,4)
72.72	1.3004	13.5	(0,3,2)
79.92	1.2004	17.3	(3,1,2)
80.20	1.1968	6.8	(3,2,0)
85.64	1.1342	3.3	(0,2,4)
87.25	1.1174	8.7	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.09573

eV/atom

Energy/atom

-15.50860

eV/atom

Energy above Hull

0.0314

eV/atom

Uncorrected Energy

-15.5086

eV/atom

Volume/atom

12.52

Å³

c/a Ratio

1.2387

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

168.202

GPa

G_VRH

51.560

GPa

Young's Modulus E

140.340

GPa

Poisson Ratio ν

0.361

Pugh Ratio K/G

3.262

Vickers Hardness Est.

2.034

GPa

Ductility

Brittle

Anisotropy

0.258

Lame λ

133.829

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

0.865

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2580

Homogeneous Poisson ν

0.3610

Debye Temperature

329.8

Sound Velocity

2,572.7

m/s

Homogeneity

0.3610

Related Tasks

Related computation task IDs (5)

aaadmrwj aaadssgd aaaemqxe aaaeuobh aaafdjjo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672371

Reference Citation

The crystal structure and related material properties of Ni3Sb were obtained from the Materials Project database (MP-ID: mp-672371, 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   4.24418622
_cell_length_b   4.48876871
_cell_length_c   5.25727657
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Sb
_chemical_formula_sum   'Ni6 Sb2'
_cell_volume   100.15727127
_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  0.25000000  0.31596464  0.75000000  1.0
  Ni  Ni1  1  0.75000000  0.68403536  0.25000000  1.0
  Ni  Ni2  1  0.25000000  0.82826890  0.99940577  1.0
  Ni  Ni3  1  0.75000000  0.17173110  0.00059423  1.0
  Ni  Ni4  1  0.25000000  0.82826890  0.50059423  1.0
  Ni  Ni5  1  0.75000000  0.17173110  0.49940577  1.0
  Sb  Sb6  1  0.75000000  0.67796034  0.75000000  1.0
  Sb  Sb7  1  0.25000000  0.32203966  0.25000000  1.0

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