Navigation

HEAS Data Platform · Materials Science Database

K2Pu2O5

High-Entropy Materials HEA

MP-ID: mp-862794 · Space group: P4/mmm (#123)

Basic Information

Formula
K2Pu2O5
MP-ID
mp-862794
Elements
3
Sites
9
Density
6.7797
g/cm³
Volume
158.27
ų
Cell a
4.2886
Å
Cell b
4.2886
Å
Cell c
8.6053
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.64 4.3026 76.8 (0,0,2)
20.71 4.2886 65.4 (1,0,0)
20.71 4.2886 65.4 (0,1,0)
29.41 3.0375 100.0 (1,0,2)
29.41 3.0375 100.0 (0,1,2)
29.45 3.0325 86.9 (1,1,0)
36.24 2.4787 39.0 (1,1,2)
42.00 2.1513 25.2 (0,0,4)
42.14 2.1443 26.5 (2,0,0)
42.14 2.1443 26.5 (0,2,0)
47.27 1.9229 16.2 (1,0,4)
47.27 1.9229 16.2 (0,1,4)
47.37 1.9192 18.3 (2,0,2)
47.37 1.9192 18.3 (0,2,2)
47.40 1.9179 16.2 (2,1,0)
47.40 1.9179 16.2 (1,2,0)
52.13 1.7546 39.5 (1,1,4)
52.22 1.7518 41.3 (2,1,2)
52.22 1.7518 41.3 (1,2,2)
61.01 1.5187 16.2 (2,0,4)
61.01 1.5187 16.2 (0,2,4)
61.12 1.5163 17.0 (2,2,0)
65.03 1.4342 3.2 (0,0,6)
65.16 1.4316 12.9 (2,1,4)
Get direct link

Energy Properties

Formation Energy/atom
-2.78841
eV/atom
Energy/atom
-9.06378
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.6442
eV/atom
Volume/atom
17.59
ų
c/a Ratio
2.0065

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.050550
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9950
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2727
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
57.758%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1975
smaller = more stable mixing
VEC
3.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9057
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-862794
Reference Citation

The crystal structure and related material properties of K2Pu2O5 were obtained from the Materials Project database (MP-ID: mp-862794, 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_K2Pu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28864029
_cell_length_b   4.28862399
_cell_length_c   8.60525538
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Pu2O5
_chemical_formula_sum   'K2 Pu2 O5'
_cell_volume   158.27100331
_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
  K  K0  1  0.00000000  -0.00000000  0.00000000  1.0
  K  K1  1  0.00000000  -0.00000000  0.50000000  1.0
  Pu  Pu2  1  0.50000000  0.50000000  0.74743000  1.0
  Pu  Pu3  1  0.50000000  0.50000000  0.25257000  1.0
  O  O4  1  0.00000000  0.50000000  0.78058269  1.0
  O  O5  1  0.00000000  0.50000000  0.21941731  1.0
  O  O6  1  0.50000000  0.50000000  0.50000000  1.0
  O  O7  1  0.50000000  -0.00000000  0.78058269  1.0
  O  O8  1  0.50000000  -0.00000000  0.21941731  1.0
Get direct link