UCuSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1072756 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

UCuSn

MP-ID

mp-1072756

Elements

Sites

Density

11.4204

g/cm³

Volume

122.22

Å³

Cell a

4.9189

Cell b

4.9189

Cell c

5.8328

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
20.85	4.2599	34.6	(1,0,-1,0)
25.90	3.4401	4.9	(1,0,-1,1)
36.53	2.4595	89.3	(2,-1,-1,0)
37.37	2.4065	100.0	(1,0,-1,2)
42.44	2.1300	5.9	(2,0,-2,0)
45.33	2.0007	1.2	(2,0,-2,1)
53.26	1.7201	12.2	(2,-2,0,2)
53.26	1.7201	24.4	(2,0,-2,2)
57.21	1.6101	3.5	(3,-1,-2,0)
57.21	1.6101	1.7	(2,1,-3,0)
59.57	1.5521	1.2	(3,-1,-2,1)
63.83	1.4582	6.0	(0,0,0,4)
65.76	1.4200	5.5	(3,-3,0,0)
65.76	1.4200	11.0	(3,0,-3,0)
66.31	1.4096	38.8	(3,-1,-2,2)
67.95	1.3796	3.2	(1,0,-1,4)
75.85	1.2543	14.9	(2,-1,-1,4)
75.85	1.2543	7.4	(1,1,-2,4)
77.64	1.2297	7.0	(4,-2,-2,0)
77.64	1.2297	3.5	(2,2,-4,0)
79.69	1.2032	1.5	(2,0,-2,4)
81.46	1.1815	1.4	(4,-1,-3,0)
89.50	1.0950	6.3	(4,-3,-1,2)
89.50	1.0950	12.6	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.05074

eV/atom

Energy/atom

-6.51747

eV/atom

Energy above Hull

0.0095

eV/atom

Uncorrected Energy

-6.5175

eV/atom

Volume/atom

20.37

Å³

c/a Ratio

1.1858

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.7896

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047370

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

2.7987

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.680%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2604

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.556

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.423

Family

U-rich Multi-Component

Matrix Element

U · 0.333

Related Tasks

Related computation task IDs (5)

aaacjbfy aaadsxup aaaeukbi aaafaeit aaafjgsg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1072756

Reference Citation

The crystal structure and related material properties of UCuSn were obtained from the Materials Project database (MP-ID: mp-1072756, 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_UCuSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91891445
_cell_length_b   4.91891445
_cell_length_c   5.83275500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000602
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UCuSn
_chemical_formula_sum   'U2 Cu2 Sn2'
_cell_volume   122.22016854
_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
  U  U0  1  0.00000000  0.00000000  0.50000000  1.0
  U  U1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.33333300  0.66666700  0.75000000  1.0
  Cu  Cu3  1  0.66666700  0.33333300  0.25000000  1.0
  Sn  Sn4  1  0.33333300  0.66666700  0.25000000  1.0
  Sn  Sn5  1  0.66666700  0.33333300  0.75000000  1.0

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