SrPuO4

High-Entropy Materials HEA

MP-ID: mp-8146 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

SrPuO4

MP-ID

mp-8146

Elements

Sites

Density

8.0145

g/cm³

Volume

81.97

Å³

Cell a

6.5123

Cell b

6.5123

Cell c

6.5123

α Angle

35.20

β Angle

35.20

γ Angle

35.20

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
14.51	6.1025	37.1	(1,1,1)
26.59	3.3529	24.1	(1,0,0)
27.92	3.1960	100.0	(1,1,0)
29.27	3.0513	29.1	(2,2,2)
32.75	2.7348	43.1	(2,1,1)
35.99	2.4957	7.4	(2,2,1)
43.61	2.0754	3.9	(3,2,2)
44.54	2.0342	3.0	(3,3,3)
46.10	1.9691	12.2	(1,-1,0)
46.10	1.9691	24.3	(1,0,-1)
47.87	1.9003	19.4	(3,2,3)
47.87	1.9003	9.7	(3,3,2)
48.58	1.8740	11.2	(2,1,0)
54.00	1.6980	2.5	(1,-1,1)
54.00	1.6980	1.2	(1,1,-1)
54.75	1.6765	10.5	(2,0,0)
54.75	1.6765	5.3	(0,0,2)
55.54	1.6545	9.9	(3,1,2)
55.54	1.6545	19.9	(3,2,1)
57.10	1.6131	14.0	(4,3,3)
57.69	1.5980	6.5	(2,0,2)
57.69	1.5980	3.2	(2,2,0)
59.83	1.5459	2.0	(3,1,1)
60.70	1.5256	3.5	(4,4,4)

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Energy Properties

Formation Energy/atom

-3.13933

eV/atom

Energy/atom

-9.17636

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.8986

eV/atom

Volume/atom

13.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.024400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.059%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1001

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmtkx aaaekvnr aaaeuwqn aaafarue aaafxhdr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8146

Reference Citation

The crystal structure and related material properties of SrPuO4 were obtained from the Materials Project database (MP-ID: mp-8146, 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_SrPuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51234158
_cell_length_b   6.51234158
_cell_length_c   6.51234165
_cell_angle_alpha   35.19988051
_cell_angle_beta   35.19988051
_cell_angle_gamma   35.19988516
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrPuO4
_chemical_formula_sum   'Sr1 Pu1 O4'
_cell_volume   81.96864448
_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
  Sr  Sr0  1  0.50000000  0.50000000  0.50000000  1.0
  Pu  Pu1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.64129097  0.64129097  0.64129097  1.0
  O  O3  1  0.35870903  0.35870903  0.35870903  1.0
  O  O4  1  0.10675524  0.10675524  0.10675524  1.0
  O  O5  1  0.89324476  0.89324476  0.89324476  1.0

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