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PuSb3

Traditional Materials TRA

MP-ID: mp-863035 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PuSb3
MP-ID
mp-863035
Elements
2
Sites
8
Density
9.3406
g/cm³
Volume
216.63
ų
Cell a
6.4581
Å
Cell b
6.4644
Å
Cell c
5.9931
Å
α Angle
89.99
°
β Angle
90.00
°
γ Angle
120.02
°
Space Group
P6_3/mmc
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
15.83 5.5971 7.8 (0,1,-1,0)
15.84 5.5962 7.8 (1,-1,0,0)
15.85 5.5917 7.6 (1,0,-1,0)
21.72 4.0910 3.9 (0,1,-1,1)
21.73 4.0905 3.9 (1,-1,0,-1)
21.73 4.0902 3.9 (0,1,-1,-1)
21.73 4.0900 3.9 (1,-1,0,1)
21.74 4.0886 4.0 (1,0,-1,1)
21.74 4.0883 4.0 (1,0,-1,-1)
27.60 3.2322 4.5 (1,-2,1,0)
27.62 3.2296 4.5 (1,1,-2,0)
27.63 3.2290 4.5 (2,-1,-1,0)
29.82 2.9966 100.0 (0,0,0,2)
31.98 2.7986 20.4 (0,2,-2,0)
31.99 2.7981 20.4 (2,-2,0,0)
32.01 2.7958 20.7 (2,0,-2,0)
33.93 2.6420 1.3 (0,1,-1,2)
33.93 2.6418 1.3 (1,-1,0,-2)
33.94 2.6415 1.3 (0,1,-1,-2)
33.94 2.6415 1.3 (1,-1,0,2)
33.94 2.6413 1.3 (1,0,-1,2)
33.94 2.6411 1.3 (1,0,-1,-2)
35.40 2.5359 47.0 (0,2,-2,1)
35.40 2.5355 47.0 (2,-2,0,-1)
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Energy Properties

Formation Energy/atom
-0.36806
eV/atom
Energy/atom
-7.14929
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.3143
eV/atom
Volume/atom
27.08
ų
c/a Ratio
0.9280

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
10.4345
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.048170
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.641
Family
Binary Alloy
Matrix Element
Sb · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-863035
Reference Citation

The crystal structure and related material properties of PuSb3 were obtained from the Materials Project database (MP-ID: mp-863035, 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_PuSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45809188
_cell_length_b   6.46438313
_cell_length_c   5.99312553
_cell_angle_alpha   89.98862999
_cell_angle_beta   90.00155581
_cell_angle_gamma   120.02169292
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuSb3
_chemical_formula_sum   'Pu2 Sb6'
_cell_volume   216.63086231
_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  0.33382512  0.66674113  0.74999997  1.0
  Pu  Pu1  1  0.66860364  0.33424180  0.24998413  1.0
  Sb  Sb2  1  0.17565736  0.35124232  0.25003020  1.0
  Sb  Sb3  1  0.64737644  0.82370869  0.24998149  1.0
  Sb  Sb4  1  0.17558504  0.82446616  0.25003441  1.0
  Sb  Sb5  1  0.82408657  0.64825606  0.74996690  1.0
  Sb  Sb6  1  0.35099641  0.17555801  0.75003096  1.0
  Sb  Sb7  1  0.82386942  0.17578584  0.74997194  1.0
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