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PuPt5

Traditional Materials TRA

MP-ID: mp-7751 · Space group: P6/mmm (#191)

Basic Information

Formula
PuPt5
MP-ID
mp-7751
Elements
2
Sites
6
Density
18.4639
g/cm³
Volume
109.67
ų
Cell a
5.3630
Å
Cell b
5.3558
Å
Cell c
4.4105
Å
α Angle
90.01
°
β Angle
90.00
°
γ Angle
120.04
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
19.12 4.6426 10.9 (1,0,-1,0)
19.12 4.6423 10.9 (1,-1,0,0)
19.14 4.6364 11.1 (0,1,-1,0)
27.90 3.1978 10.5 (1,0,-1,-1)
27.90 3.1977 10.5 (1,-1,0,1)
27.90 3.1975 10.6 (1,0,-1,1)
27.90 3.1973 10.6 (1,-1,0,-1)
27.92 3.1959 10.4 (0,1,-1,-1)
27.92 3.1952 10.3 (0,1,-1,1)
33.42 2.6815 22.0 (2,-1,-1,0)
33.46 2.6781 21.9 (1,1,-2,0)
33.46 2.6779 21.9 (1,-2,1,0)
38.79 2.3213 30.9 (2,0,-2,0)
38.80 2.3212 30.9 (2,-2,0,0)
38.85 2.3182 31.2 (0,2,-2,0)
39.32 2.2913 51.4 (2,-1,-1,1)
39.32 2.2913 51.4 (2,-1,-1,-1)
39.36 2.2893 51.3 (1,1,-2,-1)
39.36 2.2892 51.3 (1,-2,1,1)
39.36 2.2890 51.2 (1,1,-2,1)
39.37 2.2888 51.2 (1,-2,1,-1)
40.92 2.2053 100.0 (0,0,0,2)
44.08 2.0543 16.2 (2,0,-2,-1)
44.09 2.0542 16.2 (2,-2,0,1)
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Energy Properties

Formation Energy/atom
-0.44096
eV/atom
Energy/atom
-7.95656
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-58.0068
eV/atom
Volume/atom
18.28
ų
c/a Ratio
0.8224

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.9170
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.044840
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.632
Family
Binary Alloy
Matrix Element
Pt · 0.833

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7751
Reference Citation

The crystal structure and related material properties of PuPt5 were obtained from the Materials Project database (MP-ID: mp-7751, 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_PuPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36299597
_cell_length_b   5.35580557
_cell_length_c   4.41051689
_cell_angle_alpha   90.01114847
_cell_angle_beta   89.99923835
_cell_angle_gamma   120.03965401
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuPt5
_chemical_formula_sum   'Pu1 Pt5'
_cell_volume   109.66769345
_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
  Pu  Pu0  1  0.00000000  -0.00000044  -0.00000089  1.0
  Pt  Pt1  1  -0.00000219  0.50000192  0.50000308  1.0
  Pt  Pt2  1  0.33304130  0.66612363  -0.00032789  1.0
  Pt  Pt3  1  0.66695845  0.33387640  0.00032853  1.0
  Pt  Pt4  1  0.49999889  -0.00000166  0.50000029  1.0
  Pt  Pt5  1  0.50000355  0.50000016  0.49999688  1.0
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