Pu2Zr(SnRh)3

High-Entropy Materials HEA

MP-ID: mp-3248375 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Pu2Zr(SnRh)3

MP-ID

mp-3248375

Elements

Sites

Density

11.1023

g/cm³

Volume

186.07

Å³

Cell a

7.5241

Cell b

7.5471

Cell c

3.7875

α Angle

90.00

β Angle

90.00

γ Angle

120.10

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
13.56	6.5293	5.3	(1,-1,0)
13.60	6.5094	13.1	(1,0,0)
23.49	3.7875	1.0	(0,0,1)
23.58	3.7736	5.0	(1,-2,0)
23.65	3.7620	4.7	(2,-1,0)
27.22	3.2762	4.0	(1,-1,1)
27.24	3.2737	8.8	(1,0,1)
27.32	3.2647	17.8	(2,-2,0)
27.40	3.2547	2.1	(2,0,0)
33.52	2.6732	48.3	(1,-2,1)
33.58	2.6691	100.0	(2,-1,1)
36.33	2.4728	87.2	(2,-2,1)
36.37	2.4700	19.8	(2,-3,0)
36.40	2.4685	38.8	(2,0,1)
36.46	2.4646	10.1	(3,-2,0)
36.46	2.4646	10.1	(1,2,0)
36.50	2.4614	17.1	(3,-1,0)
36.50	2.4614	17.1	(2,1,0)
41.49	2.1765	18.9	(3,-3,0)
41.49	2.1765	18.9	(0,3,0)
41.62	2.1698	11.0	(3,0,0)
43.75	2.0689	6.4	(2,-3,1)
43.82	2.0658	2.1	(3,-2,1)
43.82	2.0658	2.1	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.79315

eV/atom

Energy/atom

-38.80534

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.8053

eV/atom

Volume/atom

20.67

Å³

c/a Ratio

0.5034

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.7390

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.333

Element Family

PostTransition-Noble

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

1.2934

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.062%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4097

smaller = more stable mixing

VEC

6.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.402

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvhn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248375

Reference Citation

The crystal structure and related material properties of Pu2Zr(SnRh)3 were obtained from the Materials Project database (MP-ID: mp-3248375, 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_Pu2Zr(SnRh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52412407
_cell_length_b   7.54714315
_cell_length_c   3.78752629
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.10126804
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pu2Zr(SnRh)3
_chemical_formula_sum   'Pu2 Zr1 Sn3 Rh3'
_cell_volume   186.07187977
_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
  Pu  Pu0  1  0.41110358  0.41009252  0.50000000  1.0
  Pu  Pu1  1  0.58889642  0.99898894  0.50000000  1.0
  Zr  Zr2  1  1.00000000  0.59402816  0.50000000  1.0
  Sn  Sn3  1  0.74501293  0.73993301  0.00000000  1.0
  Sn  Sn4  1  0.25498707  0.99492007  0.00000000  1.0
  Sn  Sn5  1  1.00000000  0.26307982  0.00000000  1.0
  Rh  Rh6  1  0.67900026  0.34443895  0.00000000  1.0
  Rh  Rh7  1  0.32099974  0.66543970  0.00000000  1.0
  Rh  Rh8  1  0.00000000  0.98907784  0.50000000  1.0

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