UPa(Al3Ir)3

High-Entropy Materials HEA

MP-ID: mp-3296863 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

UPa(Al3Ir)3

MP-ID

mp-3296863

Elements

Sites

Density

9.1672

g/cm³

Volume

466.82

Å³

Cell a

7.5679

Cell b

7.6037

Cell c

9.3529

α Angle

90.00

β Angle

90.00

γ Angle

119.85

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
13.43	6.5951	6.7	(0,1,0)
13.49	6.5643	22.4	(1,-1,0)
13.49	6.5641	7.7	(1,0,0)
16.45	5.3899	24.4	(0,1,1)
16.50	5.3729	17.9	(1,0,1)
18.98	4.6764	6.7	(0,0,2)
23.32	3.8148	3.6	(0,1,2)
23.36	3.8088	9.1	(1,-1,2)
23.36	3.8087	2.5	(1,0,2)
23.40	3.8018	17.6	(1,-2,0)
23.40	3.8017	17.0	(1,1,0)
23.51	3.7840	15.2	(2,-1,0)
25.29	3.5219	38.5	(1,-2,1)
25.29	3.5219	36.7	(1,1,1)
25.39	3.5078	35.8	(2,-1,1)
27.04	3.2976	1.4	(0,2,0)
27.17	3.2822	7.0	(2,-2,0)
28.71	3.1099	7.6	(0,2,1)
28.83	3.0969	9.7	(2,0,1)
30.30	2.9499	95.2	(1,-2,2)
30.30	2.9499	97.3	(1,1,2)
30.39	2.9416	100.0	(2,-1,2)
31.75	2.8186	5.1	(0,1,3)
31.78	2.8161	6.1	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.76323

eV/atom

Energy/atom

-27.51073

eV/atom

Energy above Hull

0.0410

eV/atom

Uncorrected Energy

-27.5107

eV/atom

Volume/atom

16.67

Å³

c/a Ratio

1.2359

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0250

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9911

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2403

J/mol·K

Ω Parameter

1.3588

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.896%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2623

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.605

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7150

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpal

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296863

Reference Citation

The crystal structure and related material properties of UPa(Al3Ir)3 were obtained from the Materials Project database (MP-ID: mp-3296863, 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_UPa(Al3Ir)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56794201
_cell_length_b   7.60368593
_cell_length_c   9.35284727
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.84669817
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UPa(Al3Ir)3
_chemical_formula_sum   'U2 Pa2 Al18 Ir6'
_cell_volume   466.81548570
_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  0.66803847  0.99188263  0.75000000  1.0
  U  U1  1  0.33196153  0.00811737  0.25000000  1.0
  Pa  Pa2  1  0.00166849  0.67232771  0.75000000  1.0
  Pa  Pa3  1  0.99833151  0.32767229  0.25000000  1.0
  Al  Al4  1  0.12978969  0.12756319  0.75000000  1.0
  Al  Al5  1  0.87021031  0.87243681  0.25000000  1.0
  Al  Al6  1  0.99954401  0.33085543  0.57651634  1.0
  Al  Al7  1  0.00045599  0.66914457  0.42348366  1.0
  Al  Al8  1  0.00045599  0.66914457  0.07651634  1.0
  Al  Al9  1  0.33727485  0.00578675  0.92811961  1.0
  Al  Al10  1  0.99954401  0.33085543  0.92348366  1.0
  Al  Al11  1  0.66272515  0.99421325  0.07188039  1.0
  Al  Al12  1  0.66272515  0.99421325  0.42811961  1.0
  Al  Al13  1  0.33727485  0.00578675  0.57188039  1.0
  Al  Al14  1  0.33409667  0.33585176  0.05082046  1.0
  Al  Al15  1  0.66590333  0.66414824  0.94917954  1.0
  Al  Al16  1  0.66590333  0.66414824  0.55082046  1.0
  Al  Al17  1  0.33409667  0.33585176  0.44917954  1.0
  Al  Al18  1  0.34119248  0.54229797  0.75000000  1.0
  Al  Al19  1  0.65880752  0.45770203  0.25000000  1.0
  Al  Al20  1  0.55031662  0.34044149  0.75000000  1.0
  Al  Al21  1  0.44968338  0.65955851  0.25000000  1.0
  Ir  Ir22  1  0.67600426  0.33105056  0.49723587  1.0
  Ir  Ir23  1  0.32399574  0.66894944  0.50276413  1.0
  Ir  Ir24  1  0.32399574  0.66894944  0.99723587  1.0
  Ir  Ir25  1  0.67600426  0.33105056  0.00276413  1.0
  Ir  Ir26  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir27  1  0.00000000  0.00000000  0.00000000  1.0

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