USnAu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30419 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

USnAu2

MP-ID

mp-30419

Elements

Sites

Density

14.0944

g/cm³

Volume

88.44

Å³

Cell a

5.0010

Cell b

5.0010

Cell c

5.0010

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 8)

2θ	d (Å)	I	hkl
21.77	4.0833	4.5	(1,1,1)
35.91	2.5005	100.0	(2,1,1)
42.39	2.1324	2.5	(2,2,1)
51.70	1.7681	18.0	(2,2,0)
56.74	1.6225	1.1	(3,2,2)
64.55	1.4437	37.7	(3,3,2)
76.14	1.2503	12.0	(4,2,2)
87.16	1.1183	17.9	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.22901

eV/atom

Energy/atom

-5.69119

eV/atom

Energy above Hull

0.0097

eV/atom

Uncorrected Energy

-51.8374

eV/atom

Volume/atom

22.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7605

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.031210

μB/Å³

Elastic Properties

K_VRH

25.037

GPa

G_VRH

66.090

GPa

Young's Modulus E

105.469

GPa

Poisson Ratio ν

-0.202

Pugh Ratio K/G

0.379

Vickers Hardness Est.

69.281

GPa

Ductility

Ductile

Anisotropy

-4.919

Lame λ

-19.023

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.500

Element Family

5d-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

1.4304

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.298%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4809

smaller = more stable mixing

VEC

8.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.926

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.627

Family

Au-rich Multi-Component

Matrix Element

Au · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-4.9190

Homogeneous Poisson ν

-0.2020

Debye Temperature

279.1

Sound Velocity

2,317.8

m/s

Homogeneity

-0.2020

Related Tasks

Related computation task IDs (5)

aaadmusd aaadssxm aaaehfnw aaaeumya aaafwwjl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30419

Reference Citation

The crystal structure and related material properties of USnAu2 were obtained from the Materials Project database (MP-ID: mp-30419, 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_USnAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00098426
_cell_length_b   5.00098426
_cell_length_c   5.00098426
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   USnAu2
_chemical_formula_sum   'U1 Sn1 Au2'
_cell_volume   88.44055598
_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
  Sn  Sn1  1  0.00000000  -0.00000000  -0.00000000  1.0
  Au  Au2  1  0.75000000  0.75000000  0.75000000  1.0
  Au  Au3  1  0.25000000  0.25000000  0.25000000  1.0

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