Navigation

HEAS Data Platform · Materials Science Database

PuPaO4

High-Entropy Materials HEA

MP-ID: mp-675479 · Space group: I4_1/amd (#141)

Basic Information

Formula
PuPaO4
MP-ID
mp-675479
Elements
3
Sites
12
Density
11.1322
g/cm³
Volume
160.81
ų
Cell a
6.6425
Å
Cell b
6.6429
Å
Cell c
6.6428
Å
α Angle
131.46
°
β Angle
131.63
°
γ Angle
70.95
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
28.43 3.1398 100.0 (1,1,0)
28.43 3.1396 100.0 (1,1,-2)
28.43 3.1395 100.0 (0,2,-1)
28.43 3.1394 100.0 (2,0,-1)
32.80 2.7306 50.5 (1,-1,-1)
32.91 2.7216 50.1 (1,-1,1)
33.12 2.7048 49.1 (2,2,-2)
47.14 1.9278 33.0 (0,0,2)
47.15 1.9275 32.9 (2,-2,0)
47.30 1.9217 32.7 (1,3,-1)
47.31 1.9216 32.7 (3,1,-3)
47.39 1.9185 32.5 (3,1,-1)
47.39 1.9185 32.5 (1,3,-3)
55.90 1.6448 15.9 (0,2,1)
55.90 1.6447 15.9 (2,0,-3)
55.90 1.6447 15.9 (1,-3,0)
55.91 1.6446 15.9 (3,-1,-2)
56.05 1.6408 15.7 (2,0,1)
56.05 1.6408 15.7 (0,2,-3)
56.05 1.6407 15.7 (1,-3,2)
56.05 1.6407 15.7 (3,-1,0)
56.32 1.6334 15.5 (3,3,-2)
56.33 1.6334 15.5 (2,4,-3)
56.33 1.6334 15.5 (3,3,-4)
Get direct link

Energy Properties

Formation Energy/atom
-3.89720
eV/atom
Energy/atom
-11.24288
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.1139
eV/atom
Volume/atom
13.40
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
9.9998
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.062180
μB/ų

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
55.874%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9685
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675479
Reference Citation

The crystal structure and related material properties of PuPaO4 were obtained from the Materials Project database (MP-ID: mp-675479, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_PuPaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64252777
_cell_length_b   6.64289295
_cell_length_c   6.64275981
_cell_angle_alpha   131.45711959
_cell_angle_beta   131.62514112
_cell_angle_gamma   70.95024502
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuPaO4
_chemical_formula_sum   'Pu2 Pa2 O8'
_cell_volume   160.81076426
_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  0.00045024  0.00025279  0.00024604  1.0
  Pu  Pu1  1  0.74999253  0.24977199  0.50022174  1.0
  Pa  Pa2  1  0.50030515  0.49990845  0.00044058  1.0
  Pa  Pa3  1  0.25053099  0.75012211  0.50042728  1.0
  O  O4  1  0.60871301  0.12498202  0.98374167  1.0
  O  O5  1  0.87662827  0.38842948  0.01653028  1.0
  O  O6  1  0.37813092  0.38986294  0.51648328  1.0
  O  O7  1  0.13595383  0.62509355  0.01102042  1.0
  O  O8  1  0.37807276  0.86147067  0.98804621  1.0
  O  O9  1  0.87652018  0.86002401  0.48806007  1.0
  O  O10  1  0.13588036  0.12508478  0.51099834  1.0
  O  O11  1  0.60882174  0.62499721  0.48378409  1.0
Get direct link