Pu31Pt20
Traditional Materials TRAMP-ID: mp-680426 · Space group: I4/mcm (#140)
Basic Information
Formula
Pu31Pt20
MP-ID
mp-680426
Elements
2
Sites
102
Density
16.0614
g/cm³
Volume
2,370.80
ų
Cell a
11.2743
Å
Cell b
11.2743
Å
Cell c
20.2839
Å
α Angle
106.14
°
β Angle
106.14
°
γ Angle
90.00
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 4.74 | 18.6515 | 1.3 | (0,0,1) |
| 17.75 | 4.9966 | 1.2 | (2,-1,0) |
| 28.72 | 3.1086 | 11.1 | (0,0,6) |
| 28.87 | 3.0928 | 1.4 | (3,-1,2) |
| 29.45 | 3.0325 | 1.7 | (3,2,-1) |
| 30.87 | 2.8962 | 8.2 | (1,-1,6) |
| 31.01 | 2.8839 | 12.1 | (2,-3,-2) |
| 31.01 | 2.8839 | 7.2 | (3,-2,2) |
| 31.59 | 2.8322 | 11.2 | (3,-1,3) |
| 31.75 | 2.8186 | 3.6 | (4,0,-2) |
| 31.80 | 2.8139 | 1.7 | (1,-2,-5) |
| 31.80 | 2.8139 | 2.9 | (1,-2,6) |
| 32.12 | 2.7869 | 1.5 | (4,0,-1) |
| 32.84 | 2.7271 | 5.1 | (1,-4,1) |
| 32.84 | 2.7271 | 15.2 | (4,1,-2) |
| 32.88 | 2.7237 | 7.4 | (2,-2,5) |
| 32.90 | 2.7221 | 35.3 | (2,0,5) |
| 33.21 | 2.6980 | 1.9 | (4,0,0) |
| 33.22 | 2.6969 | 74.3 | (3,-2,3) |
| 33.56 | 2.6706 | 23.1 | (4,-1,0) |
| 33.64 | 2.6645 | 21.8 | (0,0,7) |
| 33.73 | 2.6574 | 20.7 | (3,-3,0) |
| 34.08 | 2.6308 | 1.4 | (3,-3,1) |
| 34.81 | 2.5774 | 32.3 | (3,-1,4) |
Energy Properties
Formation Energy/atom
-0.33429
eV/atom
Energy/atom
-11.67348
eV/atom
Energy above Hull
0.0979
eV/atom
Uncorrected Energy
-11.6735
eV/atom
Volume/atom
23.24
ų
c/a Ratio
1.7991
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
57.4919
μB
Mag. Ordering
FiM
Mag. Sites
62
Magnetization/Volume
0.024250
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pu · 0.608
Element Family
N/A
Solute Fraction
0.392
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.605
Family
Binary Alloy
Matrix Element
Pu · 0.608
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-680426
Reference Citation
The crystal structure and related material properties of Pu31Pt20 were obtained from the Materials Project database (MP-ID: mp-680426, 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
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Raw CIF Data
# generated using pymatgen
data_Pu31Pt20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.27432316
_cell_length_b 11.27432360
_cell_length_c 20.28386327
_cell_angle_alpha 106.13572103
_cell_angle_beta 106.13572169
_cell_angle_gamma 90.00000096
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu31Pt20
_chemical_formula_sum 'Pu62 Pt40'
_cell_volume 2370.80405226
_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 0.16634755 0.66634755 0.33269510 1.0
Pu Pu1 1 0.43689284 0.12501768 0.42485542 1.0
Pu Pu2 1 0.98796258 0.29983774 0.42485542 1.0
Pu Pu3 1 0.56310716 0.87498232 0.57514458 1.0
Pu Pu4 1 0.66005833 0.83994167 1.00000000 1.0
Pu Pu5 1 0.05807090 0.35621238 0.27408179 1.0
Pu Pu6 1 0.35621238 0.21601088 0.27408179 1.0
Pu Pu7 1 0.92223907 0.42223907 0.84447814 1.0
Pu Pu8 1 0.37498232 0.06310716 0.57514458 1.0
Pu Pu9 1 0.84957383 0.11779828 0.10052695 1.0
Pu Pu10 1 0.65042617 0.51727133 0.89947305 1.0
Pu Pu11 1 0.98272867 0.84957383 0.10052695 1.0
Pu Pu12 1 0.79983774 0.48796258 0.42485542 1.0
Pu Pu13 1 0.51203742 0.37498232 0.57514458 1.0
Pu Pu14 1 0.87498232 0.01203742 0.57514458 1.0
Pu Pu15 1 0.55807090 0.41786940 0.27408179 1.0
Pu Pu16 1 0.61779828 0.34957383 0.10052695 1.0
Pu Pu17 1 0.24904688 0.38220172 0.89947305 1.0
Pu Pu18 1 0.94192910 0.64378762 0.72591821 1.0
Pu Pu19 1 0.51727133 0.24904688 0.89947305 1.0
Pu Pu20 1 0.21601088 0.91786940 0.27408179 1.0
Pu Pu21 1 0.71601088 0.85621238 0.27408179 1.0
Pu Pu22 1 0.78398912 0.08213060 0.72591821 1.0
Pu Pu23 1 0.12501768 0.98796258 0.42485542 1.0
Pu Pu24 1 0.01203742 0.70016226 0.57514458 1.0
Pu Pu25 1 0.41786940 0.71601088 0.27408179 1.0
Pu Pu26 1 0.74904688 0.01727133 0.89947305 1.0
Pu Pu27 1 0.48796258 0.62501768 0.42485542 1.0
Pu Pu28 1 0.20016226 0.51203742 0.57514458 1.0
Pu Pu29 1 0.64378762 0.78398912 0.72591821 1.0
Pu Pu30 1 0.85621238 0.55807090 0.27408179 1.0
Pu Pu31 1 0.33365245 0.83365245 0.66730490 1.0
Pu Pu32 1 0.29983774 0.43689284 0.42485542 1.0
Pu Pu33 1 0.48272867 0.75095312 0.10052695 1.0
Pu Pu34 1 0.38220172 0.65042617 0.89947305 1.0
Pu Pu35 1 0.25000000 0.75000000 0.50000000 1.0
Pu Pu36 1 0.44192910 0.58213060 0.72591821 1.0
Pu Pu37 1 0.75095312 0.61779828 0.10052695 1.0
Pu Pu38 1 0.15042617 0.88220172 0.89947305 1.0
Pu Pu39 1 0.42223907 0.92223907 0.84447814 1.0
Pu Pu40 1 0.57776093 0.07776093 0.15552186 1.0
Pu Pu41 1 0.01727133 0.15042617 0.89947305 1.0
Pu Pu42 1 0.58213060 0.28398912 0.72591821 1.0
Pu Pu43 1 0.14378762 0.44192910 0.72591821 1.0
Pu Pu44 1 0.66634755 0.16634755 0.33269510 1.0
Pu Pu45 1 0.91786940 0.05807090 0.27408179 1.0
Pu Pu46 1 0.75000000 0.25000000 0.50000000 1.0
Pu Pu47 1 0.28398912 0.14378762 0.72591821 1.0
Pu Pu48 1 0.11779828 0.25095312 0.10052695 1.0
Pu Pu49 1 0.93689284 0.79983774 0.42485542 1.0
Pu Pu50 1 0.25095312 0.98272867 0.10052695 1.0
Pu Pu51 1 0.88220172 0.74904688 0.89947305 1.0
Pu Pu52 1 0.83994167 0.33994167 1.00000000 1.0
Pu Pu53 1 0.83365245 0.33365245 0.66730490 1.0
Pu Pu54 1 0.34957383 0.48272867 0.10052695 1.0
Pu Pu55 1 0.16005833 0.66005833 0.00000000 1.0
Pu Pu56 1 0.08213060 0.94192910 0.72591821 1.0
Pu Pu57 1 0.07776093 0.57776093 0.15552186 1.0
Pu Pu58 1 0.06310716 0.20016226 0.57514458 1.0
Pu Pu59 1 0.33994167 0.16005833 0.00000000 1.0
Pu Pu60 1 0.62501768 0.93689284 0.42485542 1.0
Pu Pu61 1 0.70016226 0.56310716 0.57514458 1.0
Pt Pt62 1 0.40372839 0.90372839 0.00000000 1.0
Pt Pt63 1 0.39241906 0.25398643 0.14640550 1.0
Pt Pt64 1 0.17714680 0.17714680 0.35429361 1.0
Pt Pt65 1 0.60758094 0.74601357 0.85359450 1.0
Pt Pt66 1 0.96715979 0.78439484 0.25155463 1.0
Pt Pt67 1 0.89241906 0.39241906 0.14640550 1.0
Pt Pt68 1 0.59627161 0.09627161 1.00000000 1.0
Pt Pt69 1 0.46715979 0.96715979 0.25155463 1.0
Pt Pt70 1 0.28439484 0.46715979 0.25155463 1.0
Pt Pt71 1 0.03284021 0.21560516 0.74844537 1.0
Pt Pt72 1 0.67714680 0.67714680 0.35429361 1.0
Pt Pt73 1 0.10758094 0.60758094 0.85359450 1.0
Pt Pt74 1 0.71560516 0.53284021 0.74844537 1.0
Pt Pt75 1 0.32285320 0.32285320 0.64570639 1.0
Pt Pt76 1 0.09627161 0.40372839 0.00000000 1.0
Pt Pt77 1 0.89924610 0.89924610 0.79849220 1.0
Pt Pt78 1 0.75398643 0.89241906 0.14640550 1.0
Pt Pt79 1 0.44451185 0.63394135 0.57845321 1.0
Pt Pt80 1 0.60075390 0.60075390 0.20150780 1.0
Pt Pt81 1 0.25398643 0.75398643 0.14640550 1.0
Pt Pt82 1 0.55548815 0.36605865 0.42154679 1.0
Pt Pt83 1 0.36605865 0.86605865 0.42154679 1.0
Pt Pt84 1 0.39924610 0.39924610 0.79849220 1.0
Pt Pt85 1 0.94451185 0.44451185 0.57845321 1.0
Pt Pt86 1 0.10075390 0.10075390 0.20150780 1.0
Pt Pt87 1 0.24601357 0.10758094 0.85359450 1.0
Pt Pt88 1 0.90372839 0.59627161 1.00000000 1.0
Pt Pt89 1 0.75000000 0.75000000 0.50000000 1.0
Pt Pt90 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt91 1 0.13394135 0.94451185 0.57845321 1.0
Pt Pt92 1 0.74601357 0.24601357 0.85359450 1.0
Pt Pt93 1 0.53284021 0.03284021 0.74844537 1.0
Pt Pt94 1 0.21560516 0.71560516 0.74844537 1.0
Pt Pt95 1 0.78439484 0.28439484 0.25155463 1.0
Pt Pt96 1 0.86605865 0.05548815 0.42154679 1.0
Pt Pt97 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt98 1 0.63394135 0.13394135 0.57845321 1.0
Pt Pt99 1 0.05548815 0.55548815 0.42154679 1.0
Pt Pt100 1 0.82285320 0.82285320 0.64570639 1.0
Pt Pt101 1 0.25000000 0.25000000 0.50000000 1.0
