UAlIr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079219 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

UAlIr

MP-ID

mp-1079219

Elements

Sites

Density

13.3812

g/cm³

Volume

170.22

Å³

Cell a

6.9110

Cell b

6.9110

Cell c

4.1152

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

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
14.80	5.9851	5.5	(1,-1,0,0)
14.80	5.9851	11.1	(1,0,-1,0)
21.59	4.1152	20.3	(0,0,0,1)
25.78	3.4555	48.5	(2,-1,-1,0)
26.28	3.3910	14.1	(1,0,-1,1)
29.86	2.9926	34.7	(2,0,-2,0)
33.87	2.6463	98.7	(2,-1,-1,1)
37.15	2.4203	50.0	(2,-2,0,1)
37.15	2.4203	100.0	(2,0,-2,1)
39.85	2.2622	23.8	(3,-1,-2,0)
44.01	2.0576	35.5	(0,0,0,2)
45.46	1.9950	10.7	(3,-3,0,0)
45.46	1.9950	21.5	(3,0,-3,0)
45.77	1.9824	34.8	(3,-1,-2,1)
46.68	1.9458	2.1	(1,0,-1,2)
51.71	1.7679	15.2	(2,-1,-1,2)
53.00	1.7278	18.6	(4,-2,-2,0)
54.09	1.6955	13.8	(2,0,-2,2)
55.34	1.6600	23.2	(4,-1,-3,0)
57.88	1.5931	1.3	(4,-2,-2,1)
60.10	1.5395	30.4	(4,-1,-3,1)
60.86	1.5221	9.4	(3,-1,-2,2)
60.86	1.5221	4.7	(2,1,-3,2)
65.13	1.4323	22.5	(3,0,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.66228

eV/atom

Energy/atom

-8.62075

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.6208

eV/atom

Volume/atom

18.91

Å³

c/a Ratio

0.5955

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.5289

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032480

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

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

2.2274

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.218%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3454

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.941

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

U-rich Multi-Component

Matrix Element

U · 0.333

Related Tasks

Related computation task IDs (5)

aaadmwhf aaadsuvw aaaeafqu aaaeuhwa aaafxdrl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079219

Reference Citation

The crystal structure and related material properties of UAlIr were obtained from the Materials Project database (MP-ID: mp-1079219, 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_UAlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91103039
_cell_length_b   6.91103039
_cell_length_c   4.11519400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000376
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UAlIr
_chemical_formula_sum   'U3 Al3 Ir3'
_cell_volume   170.21841205
_cell_formula_units_Z   3
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  0.42159000  0.42159000  0.50000000  1.0
  U  U1  1  0.57841000  0.00000000  0.50000000  1.0
  U  U2  1  0.00000000  0.57841000  0.50000000  1.0
  Al  Al3  1  0.76322500  0.76322500  0.00000000  1.0
  Al  Al4  1  0.23677500  0.00000000  0.00000000  1.0
  Al  Al5  1  0.00000000  0.23677500  0.00000000  1.0
  Ir  Ir6  1  0.66666700  0.33333300  0.00000000  1.0
  Ir  Ir7  1  0.33333300  0.66666700  0.00000000  1.0
  Ir  Ir8  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link