Ni3Sb

传统材料 TRA

MP-ID: mp-10260 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ni3Sb

MP-ID

mp-10260

Elements

Sites

Density

9.8104

g/cm³

Volume

50.41

Å³

Cell a

4.1466

Cell b

4.1466

Cell c

4.1466

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 16)

2θ	d (Å)	I	hkl
26.32	3.3856	12.1	(1,0,0)
30.49	2.9321	2.1	(1,1,0)
30.49	2.9321	4.1	(1,0,1)
43.66	2.0733	100.0	(1,0,-1)
43.66	2.0733	50.0	(1,2,1)
51.70	1.7681	1.5	(1,1,-1)
51.70	1.7681	4.4	(1,-1,1)
54.18	1.6928	1.3	(2,0,0)
63.45	1.4660	7.7	(2,2,0)
63.45	1.4660	15.5	(2,0,2)
69.92	1.3453	1.5	(3,1,1)
72.02	1.3113	1.6	(3,1,2)
80.19	1.1970	7.7	(1,1,-2)
80.19	1.1970	19.2	(2,-1,-1)
80.19	1.1970	15.3	(1,-2,1)
80.19	1.1970	3.8	(2,3,3)

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Energy Properties

Formation Energy/atom

-0.05739

eV/atom

Energy/atom

-15.47025

eV/atom

Energy above Hull

0.0697

eV/atom

Uncorrected Energy

-15.4703

eV/atom

Volume/atom

12.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

166.012

GPa

G_VRH

22.979

GPa

Young's Modulus E

65.897

GPa

Poisson Ratio ν

0.434

Pugh Ratio K/G

7.225

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-35.379

Lame λ

150.693

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

0.840

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (5)

aaadmurc aaadrlsc aaaelvww aaaeumkz aaafijqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10260

Reference Citation

The crystal structure and related material properties of Ni3Sb were obtained from the Materials Project database (MP-ID: mp-10260, 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_Ni3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14654958
_cell_length_b   4.14654930
_cell_length_c   4.14654914
_cell_angle_alpha   60.00000922
_cell_angle_beta   60.00001149
_cell_angle_gamma   60.00000078
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Sb
_chemical_formula_sum   'Ni3 Sb1'
_cell_volume   50.41335313
_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  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni1  1  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni2  1  0.75000000  0.75000000  0.75000000  1.0
  Sb  Sb3  1  -0.00000000  0.00000000  0.00000000  1.0

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