UNiSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672385 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

UNiSn

MP-ID

mp-672385

Elements

Sites

Density

9.2475

g/cm³

Volume

74.60

Å³

Cell a

4.7251

Cell b

4.7251

Cell c

4.7251

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 13)

2θ	d (Å)	I	hkl
23.05	3.8581	55.8	(1,1,1)
26.68	3.3412	21.4	(1,1,0)
38.09	2.3626	100.0	(2,1,1)
44.99	2.0148	30.6	(2,2,1)
47.11	1.9290	6.2	(2,2,2)
54.96	1.6706	17.5	(2,2,0)
60.38	1.5330	13.4	(3,1,1)
62.12	1.4942	8.1	(3,2,1)
68.83	1.3640	36.4	(3,3,2)
73.66	1.2860	10.6	(3,3,3)
81.48	1.1813	11.8	(4,2,2)
86.08	1.1295	11.4	(4,2,1)
87.61	1.1137	4.1	(4,1,1)

Get direct link

Energy Properties

Formation Energy/atom

0.60112

eV/atom

Energy/atom

-6.42592

eV/atom

Energy above Hull

0.8270

eV/atom

Uncorrected Energy

-6.4259

eV/atom

Volume/atom

24.87

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.026810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

U · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.3847

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.888%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2624

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

U-rich Multi-Component

Matrix Element

U · 0.333

Related Tasks

Related computation task IDs (5)

aaadmkce aaadrllk aaaeukfk aaaexwkm aaafdisd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672385

Reference Citation

The crystal structure and related material properties of UNiSn were obtained from the Materials Project database (MP-ID: mp-672385, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_UNiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72512086
_cell_length_b   4.72512086
_cell_length_c   4.72512086
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UNiSn
_chemical_formula_sum   'U1 Ni1 Sn1'
_cell_volume   74.59741285
_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
  U  U0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn2  1  0.25000000  0.25000000  0.25000000  1.0

Get direct link