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PuO2

Elasticity Data ELA

MP-ID: mp-1959 · Space group: Fm-3m (#225)

Basic Information

Formula
PuO2
MP-ID
mp-1959
Elements
2
Sites
3
Density
11.8475
g/cm³
Volume
38.68
ų
Cell a
3.7962
Å
Cell b
3.7962
Å
Cell c
3.7962
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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
28.80 3.0996 100.0 (0,1,0)
28.80 3.0996 33.3 (1,0,0)
33.38 2.6843 33.4 (1,0,1)
33.38 2.6843 16.7 (1,1,0)
47.93 1.8981 10.8 (1,1,2)
47.93 1.8981 21.7 (1,-1,0)
47.93 1.8981 21.7 (1,2,1)
47.93 1.8981 10.8 (2,1,1)
56.88 1.6187 20.8 (1,0,2)
56.88 1.6187 10.4 (0,1,2)
56.88 1.6187 20.8 (1,1,-1)
56.88 1.6187 5.2 (2,2,1)
56.88 1.6187 5.2 (2,1,0)
59.66 1.5498 7.1 (0,2,0)
59.66 1.5498 3.6 (2,2,2)
59.66 1.5498 3.6 (2,0,0)
70.11 1.3422 6.9 (2,0,2)
70.11 1.3422 3.4 (2,2,0)
77.50 1.2317 2.2 (1,1,3)
77.50 1.2317 8.6 (1,-2,0)
77.50 1.2317 6.5 (1,3,1)
77.50 1.2317 2.2 (1,0,-2)
77.50 1.2317 4.3 (3,2,2)
77.50 1.2317 2.2 (3,1,1)
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Energy Properties

Formation Energy/atom
-3.49307
eV/atom
Energy/atom
-11.70435
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.3872
eV/atom
Volume/atom
12.89
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.103400
μB/ų

Elastic Properties

KVRH
196.245
GPa
GVRH
78.729
GPa
Young's Modulus E
208.328
GPa
Poisson Ratio ν
0.323
Pugh Ratio K/G
2.493
Vickers Hardness Est.
5.834
GPa
Ductility
Brittle
Anisotropy
0.580
Lame λ
143.759
GPa

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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5800
Homogeneous Poisson ν
0.3230
Homogeneity
0.3230

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1959
Reference Citation

The crystal structure and related material properties of PuO2 were obtained from the Materials Project database (MP-ID: mp-1959, 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_PuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79619667
_cell_length_b   3.79619782
_cell_length_c   3.79619864
_cell_angle_alpha   60.00000177
_cell_angle_beta   59.99999187
_cell_angle_gamma   60.00001494
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuO2
_chemical_formula_sum   'Pu1 O2'
_cell_volume   38.68401105
_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  0.00000000  -0.00000000  1.0
  O  O1  1  0.75000000  0.75000000  0.75000000  1.0
  O  O2  1  0.25000000  0.25000000  0.25000000  1.0
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