Ni3Sn

Traditional Materials TRA

MP-ID: mp-1080147 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Ni3Sn

MP-ID

mp-1080147

Elements

Sites

Density

9.7623

g/cm³

Volume

100.29

Å³

Cell a

4.2247

Cell b

4.4974

Cell c

5.2782

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
26.03	3.4232	5.1	(0,1,1)
27.03	3.2983	8.2	(1,0,1)
29.00	3.0792	6.1	(1,1,0)
33.70	2.6597	3.7	(1,1,1)
33.97	2.6391	2.2	(0,0,2)
39.59	2.2762	19.2	(0,1,2)
40.10	2.2487	15.3	(0,2,0)
42.81	2.1124	37.3	(2,0,0)
43.76	2.0688	2.9	(0,2,1)
45.25	2.0038	100.0	(1,1,2)
45.71	1.9850	39.6	(1,2,0)
50.79	1.7977	2.0	(2,1,1)
55.74	1.6492	1.3	(2,0,2)
56.67	1.6242	1.1	(1,0,3)
59.72	1.5483	11.1	(2,1,2)
60.10	1.5396	8.9	(2,2,0)
62.88	1.4780	2.2	(2,2,1)
68.79	1.3648	1.9	(1,3,1)
71.50	1.3196	7.7	(0,0,4)
72.52	1.3035	14.0	(0,3,2)
73.09	1.2947	1.0	(2,1,3)
78.93	1.2129	1.0	(1,1,4)
80.14	1.1976	17.8	(3,1,2)
80.47	1.1935	7.2	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.17838

eV/atom

Energy/atom

-5.51587

eV/atom

Energy above Hull

0.0075

eV/atom

Uncorrected Energy

-15.2878

eV/atom

Volume/atom

12.54

Å³

c/a Ratio

1.2494

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

Elastic data not available

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

0.881

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (5)

aaadmnag aaadsvtq aaaelccd aaaeuqgq aaafcbhu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080147

Reference Citation

The crystal structure and related material properties of Ni3Sn were obtained from the Materials Project database (MP-ID: mp-1080147, 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_Ni3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22470335
_cell_length_b   4.49736830
_cell_length_c   5.27822197
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Sn
_chemical_formula_sum   'Ni6 Sn2'
_cell_volume   100.28646510
_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  0.50000000  0.16895494  0.74814595  1.0
  Ni  Ni1  1  0.50000000  0.16895494  0.25185405  1.0
  Ni  Ni2  1  0.00000000  0.83104506  0.75185405  1.0
  Ni  Ni3  1  -0.00000000  0.83104506  0.24814595  1.0
  Ni  Ni4  1  -0.00000000  0.30429741  0.50000000  1.0
  Ni  Ni5  1  0.50000000  0.69570259  0.00000000  1.0
  Sn  Sn6  1  0.50000000  0.67030977  0.50000000  1.0
  Sn  Sn7  1  0.00000000  0.32969023  0.00000000  1.0

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