UNi2Sn

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-672374 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

UNi2Sn

MP-ID

mp-672374

Elements

Sites

Density

11.7073

g/cm³

Volume

67.25

Å³

Cell a

4.5646

Cell b

4.5646

Cell c

4.5646

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 12)

2θ	d (Å)	I	hkl
23.88	3.7270	11.5	(1,1,1)
27.64	3.2277	25.7	(1,1,0)
39.48	2.2823	100.0	(2,1,1)
46.67	1.9463	6.1	(2,2,1)
48.87	1.8635	7.9	(2,2,2)
57.07	1.6138	17.1	(2,2,0)
62.74	1.4810	2.6	(3,2,2)
64.56	1.4435	11.3	(3,2,1)
71.61	1.3177	35.2	(3,3,2)
76.71	1.2423	2.0	(3,3,3)
85.00	1.1412	11.5	(4,2,2)
89.91	1.0911	2.2	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.21166

eV/atom

Energy/atom

-6.92698

eV/atom

Energy above Hull

0.0334

eV/atom

Uncorrected Energy

-6.9270

eV/atom

Volume/atom

16.81

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0230

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000340

μB/Å³

Elastic Properties

K_VRH

146.821

GPa

G_VRH

45.894

GPa

Young's Modulus E

124.690

GPa

Poisson Ratio ν

0.358

Pugh Ratio K/G

3.199

Vickers Hardness Est.

1.811

GPa

Ductility

Brittle

Anisotropy

0.274

Lame λ

116.225

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.2886

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.820%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2376

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.611

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2740

Homogeneous Poisson ν

0.3580

Debye Temperature

326.7

Sound Velocity

2,228.6

m/s

Homogeneity

0.3580

Related Tasks

Related computation task IDs (5)

aaadmmov aaadswda aaadxnnb aaaeuset aaafjiqf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672374

Reference Citation

The crystal structure and related material properties of UNi2Sn were obtained from the Materials Project database (MP-ID: mp-672374, 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_UNi2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56458075
_cell_length_b   4.56458075
_cell_length_c   4.56458075
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UNi2Sn
_chemical_formula_sum   'U1 Ni2 Sn1'
_cell_volume   67.24928709
_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  0.50000000  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
  Sn  Sn3  1  0.00000000  0.00000000  0.00000000  1.0

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