Lu3Pu(Al3Ir)6

High-Entropy Materials HEA

MP-ID: mp-3293734 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Lu3Pu(Al3Ir)6

MP-ID

mp-3293734

Elements

Sites

Density

8.7566

g/cm³

Volume

456.61

Å³

Cell a

7.4818

Cell b

7.4845

Cell c

9.3675

α Angle

90.00

β Angle

90.00

γ Angle

119.49

Space Group

Point Group

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
13.59	6.5151	4.0	(0,1,-1,0)
13.60	6.5127	8.6	(1,0,-1,0)
13.70	6.4637	16.1	(1,-1,0,0)
16.57	5.3487	19.2	(0,1,-1,1)
16.58	5.3474	13.9	(1,0,-1,1)
18.95	4.6837	17.1	(0,0,0,2)
23.39	3.8030	1.4	(0,1,-1,2)
23.39	3.8025	4.0	(1,0,-1,2)
23.46	3.7927	5.8	(1,-1,0,2)
23.60	3.7706	24.7	(1,1,-2,0)
23.78	3.7421	22.6	(1,-2,1,0)
23.79	3.7407	24.0	(2,-1,-1,0)
25.46	3.4979	27.6	(1,1,-2,1)
25.63	3.4751	26.4	(1,-2,1,1)
25.64	3.4740	27.4	(2,-1,-1,1)
27.39	3.2564	1.4	(2,0,-2,0)
27.60	3.2319	5.9	(2,-2,0,0)
29.02	3.0768	7.7	(0,2,-2,1)
29.03	3.0758	5.5	(2,0,-2,1)
30.43	2.9371	97.6	(1,1,-2,2)
30.58	2.9236	100.0	(1,-2,1,2)
30.59	2.9229	97.2	(2,-1,-1,2)
31.78	2.8158	5.0	(0,1,-1,3)
31.78	2.8156	3.8	(1,0,-1,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.87290

eV/atom

Energy/atom

-23.58468

eV/atom

Energy above Hull

0.0222

eV/atom

Uncorrected Energy

-23.5847

eV/atom

Volume/atom

16.31

Å³

c/a Ratio

1.2520

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1947

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000430

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

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

1.3397

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2911

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.605

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkkc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293734

Reference Citation

The crystal structure and related material properties of Lu3Pu(Al3Ir)6 were obtained from the Materials Project database (MP-ID: mp-3293734, 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_Lu3Pu(Al3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48176244
_cell_length_b   7.48450322
_cell_length_c   9.36748281
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.48541267
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3Pu(Al3Ir)6
_chemical_formula_sum   'Lu3 Pu1 Al18 Ir6'
_cell_volume   456.61388498
_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
  Lu  Lu0  1  0.00481143  0.32859439  0.75000000  1.0
  Lu  Lu1  1  0.67286956  0.99581194  0.25000000  1.0
  Lu  Lu2  1  0.32703754  0.00295747  0.75000000  1.0
  Pu  Pu3  1  0.99547116  0.67478751  0.25000000  1.0
  Al  Al4  1  0.13196971  0.13297475  0.25000000  1.0
  Al  Al5  1  0.87258051  0.87295392  0.75000000  1.0
  Al  Al6  1  0.00086849  0.33515664  0.07329690  1.0
  Al  Al7  1  0.99841203  0.66382012  0.92379985  1.0
  Al  Al8  1  0.99841203  0.66382012  0.57620015  1.0
  Al  Al9  1  0.33716453  0.00228995  0.42657083  1.0
  Al  Al10  1  0.00086849  0.33515664  0.42670310  1.0
  Al  Al11  1  0.66476224  0.99915259  0.57558492  1.0
  Al  Al12  1  0.66476224  0.99915259  0.92441508  1.0
  Al  Al13  1  0.33716453  0.00228995  0.07342917  1.0
  Al  Al14  1  0.33235877  0.33236095  0.55421952  1.0
  Al  Al15  1  0.66467333  0.66581905  0.45073794  1.0
  Al  Al16  1  0.66467333  0.66581905  0.04926206  1.0
  Al  Al17  1  0.33235877  0.33236095  0.94578048  1.0
  Al  Al18  1  0.34046382  0.54880854  0.25000000  1.0
  Al  Al19  1  0.66009106  0.44841348  0.75000000  1.0
  Al  Al20  1  0.55020729  0.34004740  0.25000000  1.0
  Al  Al21  1  0.45101908  0.66058287  0.75000000  1.0
  Ir  Ir22  1  0.67091348  0.32573451  0.99891796  1.0
  Ir  Ir23  1  0.32768293  0.67222757  0.99921750  1.0
  Ir  Ir24  1  0.32768293  0.67222757  0.50078250  1.0
  Ir  Ir25  1  0.67091348  0.32573451  0.50108204  1.0
  Ir  Ir26  1  0.99990512  0.00047148  0.00007158  1.0
  Ir  Ir27  1  0.99990512  0.00047148  0.49992842  1.0

Get direct link