Pu2InRh2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-640039 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Pu2InRh2

MP-ID

mp-640039

Elements

Sites

Density

12.6426

g/cm³

Volume

212.42

Å³

Cell a

7.5669

Cell b

7.5669

Cell c

3.7098

α Angle

90.00

β Angle

90.00

γ Angle

90.01

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
16.57	5.3509	4.2	(1,-1,0)
16.57	5.3504	4.2	(1,1,0)
23.51	3.7835	16.2	(2,0,0)
23.99	3.7098	4.8	(0,0,1)
26.34	3.3842	14.7	(2,-1,0)
26.34	3.3839	14.6	(2,1,0)
29.29	3.0488	5.6	(1,-1,1)
29.30	3.0487	5.6	(1,1,1)
33.49	2.6754	8.4	(2,-2,0)
33.50	2.6752	8.4	(2,2,0)
33.84	2.6489	56.9	(2,0,1)
35.92	2.5002	99.9	(2,-1,1)
35.92	2.5001	100.0	(2,1,1)
37.59	2.3929	36.1	(3,-1,0)
37.59	2.3928	36.1	(3,1,0)
43.10	2.0988	2.9	(3,-2,0)
43.10	2.0986	2.8	(3,2,0)
48.10	1.8917	6.4	(4,0,0)
49.12	1.8549	26.2	(0,0,2)
49.68	1.8353	9.5	(4,-1,0)
49.68	1.8352	9.5	(4,1,0)
51.22	1.7836	9.0	(3,-3,0)
51.22	1.7835	9.0	(3,3,0)
54.21	1.6921	3.6	(4,-2,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.32162

eV/atom

Energy/atom

-9.71435

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-49.4152

eV/atom

Volume/atom

21.24

Å³

c/a Ratio

0.4903

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.8017

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.093220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pu · 0.400

Element Family

Actinide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

2.9192

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.105%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4472

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.043

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Pu-rich Multi-Component

Matrix Element

Pu · 0.400

Related Tasks

Related computation task IDs (5)

aaadmyoo aaadsyqc aaaekutk aaaetvvi aaafivvq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-640039

Reference Citation

The crystal structure and related material properties of Pu2InRh2 were obtained from the Materials Project database (MP-ID: mp-640039, 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_Pu2InRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56692418
_cell_length_b   7.56692418
_cell_length_c   3.70983046
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00559834
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu2InRh2
_chemical_formula_sum   'Pu4 In2 Rh4'
_cell_volume   212.41873849
_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
  Pu  Pu0  1  0.67169091  0.17169091  0.50000000  1.0
  Pu  Pu1  1  0.17169248  0.32830752  0.50000000  1.0
  Pu  Pu2  1  0.82830752  0.67169248  0.50000000  1.0
  Pu  Pu3  1  0.32830909  0.82830909  0.50000000  1.0
  In  In4  1  -0.00000000  -0.00000000  -0.00000000  1.0
  In  In5  1  0.50000000  0.50000000  -0.00000000  1.0
  Rh  Rh6  1  0.86476287  0.36476287  0.00000000  1.0
  Rh  Rh7  1  0.13523713  0.63523713  0.00000000  1.0
  Rh  Rh8  1  0.63502935  0.86497065  -0.00000000  1.0
  Rh  Rh9  1  0.36497065  0.13502935  -0.00000000  1.0

Get direct link