USnAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1071536 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

USnAu

MP-ID

mp-1071536

Elements

Sites

Density

13.9332

g/cm³

Volume

131.98

Å³

Cell a

5.0877

Cell b

5.0877

Cell c

5.8875

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

Yes

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 23)

2θ	d (Å)	I	hkl
20.15	4.4061	6.5	(1,0,-1,0)
25.25	3.5276	5.0	(1,0,-1,1)
25.25	3.5276	2.5	(1,-1,0,1)
30.36	2.9438	1.6	(0,0,0,2)
35.28	2.5439	37.0	(1,1,-2,0)
35.28	2.5439	74.0	(2,-1,-1,0)
36.72	2.4477	100.0	(1,0,-1,2)
43.88	2.0633	1.2	(2,0,-2,1)
47.22	1.9248	1.9	(2,-1,-1,2)
51.84	1.7638	25.4	(2,0,-2,2)
51.84	1.7638	12.7	(2,-2,0,2)
63.17	1.4719	7.1	(0,0,0,4)
63.32	1.4687	14.1	(3,0,-3,0)
63.32	1.4687	7.1	(3,-3,0,0)
64.26	1.4495	13.6	(2,1,-3,2)
64.26	1.4495	13.6	(3,-1,-2,2)
64.26	1.4495	13.6	(3,-2,-1,2)
74.48	1.2740	27.1	(2,-1,-1,4)
74.62	1.2719	4.5	(2,2,-4,0)
74.62	1.2719	9.0	(4,-2,-2,0)
86.16	1.1286	6.6	(3,1,-4,2)
86.17	1.1286	6.6	(4,-1,-3,2)
86.17	1.1286	6.6	(4,-3,-1,2)

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Energy Properties

Formation Energy/atom

-0.23288

eV/atom

Energy/atom

-6.42450

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-52.1206

eV/atom

Volume/atom

22.00

Å³

c/a Ratio

1.1572

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.2843

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.047620

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

1.6060

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.473%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4736

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.157

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

U-rich Multi-Component

Matrix Element

U · 0.333

Related Tasks

Related computation task IDs (5)

aaacizlh aaadsbkg aaaeluvl aaaeurop aaafbwke

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1071536

Reference Citation

The crystal structure and related material properties of USnAu were obtained from the Materials Project database (MP-ID: mp-1071536, 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_USnAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08770805
_cell_length_b   5.08770805
_cell_length_c   5.88752298
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99997721
_symmetry_Int_Tables_number   1
_chemical_formula_structural   USnAu
_chemical_formula_sum   'U2 Sn2 Au2'
_cell_volume   131.97987429
_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  0.00000000  1.0
  U  U1  1  0.00000000  0.00000000  0.50000000  1.0
  Sn  Sn2  1  0.66666700  0.33333300  0.24996762  1.0
  Sn  Sn3  1  0.33333300  0.66666700  0.75003238  1.0
  Au  Au4  1  0.66666700  0.33333300  0.75003748  1.0
  Au  Au5  1  0.33333300  0.66666700  0.24996252  1.0

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