PrPu2O6

High-Entropy Materials HEA

MP-ID: mp-3249440 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

PrPu2O6

MP-ID

mp-3249440

Elements

Sites

Density

10.0736

g/cm³

Volume

119.49

Å³

Cell a

6.6211

Cell b

6.6211

Cell c

6.6211

α Angle

146.35

β Angle

131.41

γ Angle

60.40

Space Group

Immm

Point Group

mmm

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
15.48	5.7224	4.9	(1,1,-1)
18.03	4.9190	7.5	(0,1,-1)
24.49	3.6346	3.4	(1,0,-1)
28.47	3.1349	100.0	(1,-1,0)
28.56	3.1249	99.5	(1,2,-2)
32.57	2.7493	2.6	(2,0,-1)
32.88	2.7239	24.1	(1,-1,1)
33.13	2.7040	47.2	(2,1,-2)
42.79	2.1133	1.1	(3,1,-2)
47.37	1.9190	49.9	(0,3,-2)
47.37	1.9190	16.6	(2,1,0)
47.44	1.9165	16.7	(1,-1,-1)
47.68	1.9075	16.3	(3,3,-3)
56.04	1.6411	7.9	(2,-2,1)
56.04	1.6411	7.9	(1,-1,2)
56.09	1.6397	15.6	(0,3,-3)
56.31	1.6338	30.9	(3,0,-2)
56.47	1.6295	22.9	(3,3,-4)
56.47	1.6295	7.6	(3,3,-2)
58.92	1.5674	10.3	(2,-2,0)
59.13	1.5625	5.1	(2,4,-4)
59.13	1.5625	5.1	(4,2,-2)
68.95	1.3620	5.2	(2,-2,2)
69.53	1.3520	5.1	(4,2,-4)

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Energy Properties

Formation Energy/atom

-3.53720

eV/atom

Energy/atom

-29.97629

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.9763

eV/atom

Volume/atom

13.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058580

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

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.161%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0426

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwwm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249440

Reference Citation

The crystal structure and related material properties of PrPu2O6 were obtained from the Materials Project database (MP-ID: mp-3249440, 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_PrPu2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62110234
_cell_length_b   6.62110265
_cell_length_c   6.62110265
_cell_angle_alpha   146.34898468
_cell_angle_beta   131.41496288
_cell_angle_gamma   60.40039713
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrPu2O6
_chemical_formula_sum   'Pr1 Pu2 O6'
_cell_volume   119.49418804
_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
  Pr  Pr0  1  0.00000000  0.00000000  0.00000000  1.0
  Pu  Pu1  1  0.66642599  0.66642599  1.00000000  1.0
  Pu  Pu2  1  0.33357401  0.33357401  0.00000000  1.0
  O  O3  1  0.56379656  0.82540494  0.73839162  1.0
  O  O4  1  0.27116134  0.50000000  0.77116134  1.0
  O  O5  1  0.91298668  0.17459506  0.73839162  1.0
  O  O6  1  0.08701332  0.82540494  0.26160838  1.0
  O  O7  1  0.72883866  0.50000000  0.22883866  1.0
  O  O8  1  0.43620344  0.17459506  0.26160838  1.0

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