U3Al3NiRu2

High-Entropy Materials HEA

MP-ID: mp-1080528 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

U3Al3NiRu2

MP-ID

mp-1080528

Elements

Sites

Density

10.7791

g/cm³

Volume

162.66

Å³

Cell a

6.8998

Cell b

6.8998

Cell c

3.9453

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
14.83	5.9754	29.2	(1,0,-1,0)
22.54	3.9453	25.8	(0,0,0,1)
25.83	3.4499	37.4	(2,-1,-1,0)
29.91	2.9877	30.3	(2,0,-2,0)
34.54	2.5970	100.0	(2,-1,-1,1)
37.77	2.3818	90.0	(2,0,-2,1)
39.92	2.2585	28.7	(3,-1,-2,0)
45.54	1.9918	15.1	(3,0,-3,0)
46.01	1.9726	21.3	(0,0,0,2)
46.32	1.9600	18.1	(3,-1,-2,1)
48.60	1.8732	3.2	(1,0,-1,2)
53.09	1.7249	7.1	(4,-2,-2,0)
53.51	1.7125	11.0	(2,-1,-1,2)
55.44	1.6573	27.6	(4,-1,-3,0)
55.85	1.6462	11.1	(2,0,-2,2)
58.39	1.5805	1.7	(4,-2,-2,1)
60.60	1.5279	36.5	(4,-1,-3,1)
62.52	1.4857	15.9	(3,-1,-2,2)
66.74	1.4016	9.6	(3,0,-3,2)
68.44	1.3708	2.4	(5,-2,-3,0)
71.78	1.3151	1.3	(0,0,0,3)
72.49	1.3039	1.6	(5,-1,-4,0)
72.84	1.2985	5.6	(4,-2,-2,2)
73.08	1.2949	16.0	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.37023

eV/atom

Energy/atom

-8.08577

eV/atom

Energy above Hull

0.0876

eV/atom

Uncorrected Energy

-8.0858

eV/atom

Volume/atom

18.07

Å³

c/a Ratio

0.5718

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.7528

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029220

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

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

2.3667

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.624%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3119

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.141

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadcvkq aaadnaok aaadstee aaaeubua aaafixth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080528

Reference Citation

The crystal structure and related material properties of U3Al3NiRu2 were obtained from the Materials Project database (MP-ID: mp-1080528, 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_U3Al3NiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89975962
_cell_length_b   6.89975962
_cell_length_c   3.94527700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999635
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U3Al3NiRu2
_chemical_formula_sum   'U3 Al3 Ni1 Ru2'
_cell_volume   162.65824027
_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  0.00000000  0.41819600  0.50000000  1.0
  U  U1  1  0.58180400  0.58180400  0.50000000  1.0
  U  U2  1  0.41819600  0.00000000  0.50000000  1.0
  Al  Al3  1  0.00000000  0.76591500  0.00000000  1.0
  Al  Al4  1  0.23408500  0.23408500  0.00000000  1.0
  Al  Al5  1  0.76591500  0.00000000  0.00000000  1.0
  Ni  Ni6  1  0.00000000  0.00000000  0.50000000  1.0
  Ru  Ru7  1  0.33333300  0.66666700  0.00000000  1.0
  Ru  Ru8  1  0.66666700  0.33333300  0.00000000  1.0

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