PuSbTe

High-Entropy Materials HEA

MP-ID: mp-1018953 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

PuSbTe

MP-ID

mp-1018953

Elements

Sites

Density

9.4289

g/cm³

Volume

173.77

Å³

Cell a

4.3411

Cell b

4.3411

Cell c

9.2211

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

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
19.25	4.6105	10.7	(0,0,2)
22.64	3.9276	44.3	(1,0,1)
28.24	3.1606	3.8	(1,0,2)
29.05	3.0737	34.8	(0,0,3)
29.09	3.0696	35.8	(1,1,0)
30.70	2.9125	65.3	(1,1,1)
35.12	2.5551	100.0	(1,1,2)
35.80	2.5086	59.3	(1,0,3)
39.07	2.3053	5.3	(0,0,4)
41.58	2.1720	3.6	(1,1,3)
41.61	2.1706	56.7	(2,0,0)
44.50	2.0360	5.2	(1,0,4)
46.23	1.9638	5.0	(2,0,2)
47.88	1.8998	13.3	(2,1,1)
51.04	1.7893	1.3	(2,1,2)
51.55	1.7730	28.3	(2,0,3)
54.02	1.6974	17.4	(1,0,5)
56.03	1.6414	33.5	(2,1,3)
58.37	1.5809	9.3	(1,1,5)
58.40	1.5803	6.7	(2,0,4)
60.30	1.5348	19.1	(2,2,0)
62.55	1.4850	3.9	(2,1,4)
63.93	1.4562	2.0	(2,2,2)
64.30	1.4487	13.1	(1,0,6)

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Energy Properties

Formation Energy/atom

-0.84042

eV/atom

Energy/atom

-8.17716

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.9951

eV/atom

Volume/atom

28.96

Å³

c/a Ratio

2.1241

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.7094

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.055870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pu · 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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.080%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3753

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmnpl aaadrflg aaaemhjj aaaeuopp aaafjieu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018953

Reference Citation

The crystal structure and related material properties of PuSbTe were obtained from the Materials Project database (MP-ID: mp-1018953, 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_PuSbTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34110906
_cell_length_b   4.34110906
_cell_length_c   9.22108639
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuSbTe
_chemical_formula_sum   'Pu2 Sb2 Te2'
_cell_volume   173.77347424
_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  0.75000000  0.75000000  0.72505119  1.0
  Pu  Pu1  1  0.25000000  0.25000000  0.27494881  1.0
  Sb  Sb2  1  0.75000000  0.25000000  -0.00000000  1.0
  Sb  Sb3  1  0.25000000  0.75000000  -0.00000000  1.0
  Te  Te4  1  0.75000000  0.75000000  0.36678995  1.0
  Te  Te5  1  0.25000000  0.25000000  0.63321005  1.0

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