U2AlCu3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-7775 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

U2AlCu3

MP-ID

mp-7775

Elements

Sites

Density

11.6697

g/cm³

Volume

197.41

Å³

Cell a

5.4512

Cell b

5.4512

Cell c

7.6711

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
18.80	4.7209	47.1	(1,0,-1,0)
22.11	4.0206	37.5	(1,0,-1,1)
30.02	2.9769	10.7	(1,0,-1,2)
32.86	2.7256	68.7	(2,-1,-1,0)
38.12	2.3605	24.9	(2,0,-2,0)
39.96	2.2561	68.5	(2,0,-2,1)
40.10	2.2484	100.0	(1,0,-1,3)
40.61	2.2218	43.7	(2,-1,-1,2)
51.20	1.7843	5.0	(3,-1,-2,0)
51.43	1.7768	7.0	(1,0,-1,4)
52.67	1.7379	7.3	(3,-1,-2,1)
52.67	1.7379	3.7	(2,1,-3,1)
52.78	1.7344	10.8	(2,0,-2,3)
56.92	1.6178	6.6	(3,-1,-2,2)
58.67	1.5736	13.7	(3,0,-3,0)
58.88	1.5684	13.1	(2,-1,-1,4)
63.58	1.4633	48.2	(3,-1,-2,3)
63.79	1.4591	1.5	(1,0,-1,5)
63.95	1.4559	11.8	(3,0,-3,2)
68.90	1.3628	14.9	(4,-2,-2,0)
68.90	1.3628	7.4	(2,2,-4,0)
72.14	1.3094	2.0	(4,-1,-3,0)
72.14	1.3094	1.0	(3,1,-4,0)
72.33	1.3063	2.5	(3,-2,-1,4)

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Energy Properties

Formation Energy/atom

0.02850

eV/atom

Energy/atom

-6.40917

eV/atom

Energy above Hull

0.1548

eV/atom

Uncorrected Energy

-6.4092

eV/atom

Volume/atom

16.45

Å³

c/a Ratio

1.4072

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.7853

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

32.8705

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.413%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2346

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.527

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Related Tasks

Related computation task IDs (5)

aaadnbuz aaadsqlg aaaeacuh aaaetyjj aaafsews

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7775

Reference Citation

The crystal structure and related material properties of U2AlCu3 were obtained from the Materials Project database (MP-ID: mp-7775, 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_U2AlCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45124419
_cell_length_b   5.45124419
_cell_length_c   7.67106100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000225
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2AlCu3
_chemical_formula_sum   'U4 Al2 Cu6'
_cell_volume   197.41371939
_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  0.33333300  0.66666700  0.41429400  1.0
  U  U1  1  0.66666700  0.33333300  0.91429400  1.0
  U  U2  1  0.66666700  0.33333300  0.58570600  1.0
  U  U3  1  0.33333300  0.66666700  0.08570600  1.0
  Al  Al4  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al5  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu6  1  0.17480900  0.82519100  0.75000000  1.0
  Cu  Cu7  1  0.34961800  0.17480900  0.25000000  1.0
  Cu  Cu8  1  0.82519100  0.17480900  0.25000000  1.0
  Cu  Cu9  1  0.65038200  0.82519100  0.75000000  1.0
  Cu  Cu10  1  0.17480900  0.34961800  0.75000000  1.0
  Cu  Cu11  1  0.82519100  0.65038200  0.25000000  1.0

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