U2AlZnAu2

High-Entropy Materials HEA

MP-ID: mp-3247772 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

U2AlZnAu2

MP-ID

mp-3247772

Elements

Sites

Density

13.5871

g/cm³

Volume

117.62

Å³

Cell a

5.6659

Cell b

5.6659

Cell c

5.6659

α Angle

129.71

β Angle

118.99

γ Angle

82.90

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
18.63	4.7627	13.4	(0,1,-1)
20.92	4.2468	7.4	(1,1,-1)
21.21	4.1886	11.4	(0,1,0)
21.21	4.1886	11.4	(1,0,-1)
24.10	3.6921	26.2	(0,0,1)
32.12	2.7863	10.7	(1,1,0)
32.12	2.7863	3.6	(2,0,-1)
35.33	2.5402	9.9	(1,2,-2)
36.83	2.4406	51.5	(1,2,-1)
36.83	2.4406	51.5	(2,1,-2)
37.35	2.4074	50.1	(1,-1,-1)
37.78	2.3814	58.0	(0,2,-2)
37.95	2.3710	100.0	(1,0,1)
42.05	2.1485	3.6	(0,1,1)
42.58	2.1234	3.0	(2,2,-2)
43.20	2.0943	2.4	(0,2,0)
51.29	1.7813	5.6	(1,-1,2)
52.36	1.7474	5.0	(1,2,0)
52.36	1.7474	1.7	(3,0,-2)
53.65	1.7083	16.0	(1,3,-3)
54.18	1.6930	10.4	(1,1,1)
54.18	1.6930	31.3	(3,-1,-1)
55.98	1.6427	1.1	(0,2,-3)
56.48	1.6292	2.3	(2,3,-3)

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Energy Properties

Formation Energy/atom

-0.40512

eV/atom

Energy/atom

-46.52123

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.5212

eV/atom

Volume/atom

19.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0650

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.051570

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

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

1.1800

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.673%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4986

smaller = more stable mixing

VEC

9.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.103

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcuki

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247772

Reference Citation

The crystal structure and related material properties of U2AlZnAu2 were obtained from the Materials Project database (MP-ID: mp-3247772, 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_U2AlZnAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66593314
_cell_length_b   5.66593376
_cell_length_c   5.66593374
_cell_angle_alpha   129.71259880
_cell_angle_beta   118.99101349
_cell_angle_gamma   82.89953638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2AlZnAu2
_chemical_formula_sum   'U2 Al1 Zn1 Au2'
_cell_volume   117.61705985
_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  0.24389153  0.49965231  0.74423822  1.0
  U  U1  1  0.75541409  0.49965231  0.25576178  1.0
  Al  Al2  1  0.66572617  0.16572617  0.50000000  1.0
  Zn  Zn3  1  0.33703610  0.83703610  0.50000000  1.0
  Au  Au4  1  0.17396480  0.17396480  0.00000000  1.0
  Au  Au5  1  0.82396730  0.82396730  0.00000000  1.0

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