UPt4Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077347 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

UPt4Au

MP-ID

mp-1077347

Elements

Sites

Density

18.8080

g/cm³

Volume

107.30

Å³

Cell a

5.3216

Cell b

5.3404

Cell c

5.3396

α Angle

59.77

β Angle

60.12

γ Angle

60.11

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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 24)

2θ	d (Å)	I	hkl
20.39	4.3553	7.7	(0,1,0)
20.39	4.3550	7.7	(1,1,1)
20.39	4.3550	7.7	(1,0,0)
20.39	4.3548	7.7	(0,0,1)
23.48	3.7889	1.1	(0,1,1)
33.56	2.6702	54.7	(1,2,1)
33.57	2.6700	54.7	(1,0,-1)
33.57	2.6699	54.7	(1,-1,0)
33.57	2.6697	54.7	(1,1,2)
33.68	2.6608	54.2	(0,1,-1)
33.68	2.6608	54.2	(2,1,1)
39.49	2.2820	91.3	(0,2,1)
39.49	2.2819	91.3	(1,2,2)
39.49	2.2819	91.3	(1,-1,-1)
39.49	2.2818	91.3	(0,1,2)
39.69	2.2708	90.1	(1,2,0)
39.69	2.2707	90.1	(2,2,1)
39.69	2.2706	90.1	(2,1,0)
39.69	2.2706	90.1	(1,1,-1)
39.70	2.2705	90.1	(1,-1,1)
39.70	2.2704	90.1	(2,0,1)
39.70	2.2704	90.1	(2,1,2)
39.70	2.2704	90.1	(1,0,2)
41.47	2.1776	100.0	(0,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.70975

eV/atom

Energy/atom

-56.78940

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-56.7894

eV/atom

Volume/atom

17.88

Å³

c/a Ratio

1.0034

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9899

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.018550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

1.1800

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.031%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3673

smaller = more stable mixing

VEC

10.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.111

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.667

Related Tasks

Related computation task IDs (5)

aaadmwew aaadrmux aaaektum aaaeujas aaafxgwe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077347

Reference Citation

The crystal structure and related material properties of UPt4Au were obtained from the Materials Project database (MP-ID: mp-1077347, 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_UPt4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32155907
_cell_length_b   5.34042678
_cell_length_c   5.33960183
_cell_angle_alpha   59.77276266
_cell_angle_beta   60.11689989
_cell_angle_gamma   60.11122065
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UPt4Au
_chemical_formula_sum   'U1 Pt4 Au1'
_cell_volume   107.30040833
_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  -0.00001314  0.00002408  -0.00002266  1.0
  Pt  Pt1  1  0.62384387  0.62556708  0.12671113  1.0
  Pt  Pt2  1  0.62390298  0.12674070  0.62553288  1.0
  Pt  Pt3  1  0.12672684  0.62384404  0.62386959  1.0
  Pt  Pt4  1  0.62554403  0.62380501  0.62392418  1.0
  Au  Au5  1  0.24999342  0.25001909  0.24998387  1.0

Get direct link