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CeO2

Elasticity Data ELA

MP-ID: mp-20194 · Space group: Fm-3m (#225)

Basic Information

Formula
CeO2
MP-ID
mp-20194
Elements
2
Sites
3
Density
6.9948
g/cm³
Volume
40.86
ų
Cell a
3.8661
Å
Cell b
3.8661
Å
Cell c
3.8661
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 19)
2θd (Å)Ihkl
28.27 3.1566 100.0 (1,1,1)
28.27 3.1566 33.3 (0,0,1)
32.76 2.7337 38.8 (1,1,0)
47.01 1.9330 24.4 (2,1,1)
47.01 1.9330 48.7 (1,0,-1)
55.76 1.6485 39.7 (2,2,1)
55.76 1.6485 19.8 (1,-1,1)
58.48 1.5783 2.8 (2,2,2)
58.48 1.5783 8.4 (2,0,0)
68.67 1.3669 3.7 (2,2,0)
68.67 1.3669 7.3 (2,0,2)
75.85 1.2543 2.0 (2,3,2)
75.85 1.2543 11.9 (3,2,2)
75.85 1.2543 9.9 (2,0,-1)
78.19 1.2226 5.1 (3,2,1)
78.19 1.2226 10.2 (2,1,-1)
87.38 1.1160 1.9 (3,3,2)
87.38 1.1160 13.3 (3,1,0)
87.38 1.1160 7.6 (2,-1,-1)
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Energy Properties

Formation Energy/atom
-3.92718
eV/atom
Energy/atom
-9.20480
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.0141
eV/atom
Volume/atom
13.62
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.004
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
170.992
GPa
GVRH
73.939
GPa
Young's Modulus E
193.873
GPa
Poisson Ratio ν
0.311
Pugh Ratio K/G
2.313
Vickers Hardness Est.
6.297
GPa
Ductility
Brittle
Anisotropy
0.792
Lame λ
121.699
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
0.7920
Homogeneous Poisson ν
0.3110
Debye Temperature
485.4
K
Sound Velocity
3,636.7
m/s
Homogeneity
0.3110

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-20194
Reference Citation

The crystal structure and related material properties of CeO2 were obtained from the Materials Project database (MP-ID: mp-20194, 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_CeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86607151
_cell_length_b   3.86607158
_cell_length_c   3.86607100
_cell_angle_alpha   59.99999638
_cell_angle_beta   59.99999581
_cell_angle_gamma   59.99999283
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeO2
_chemical_formula_sum   'Ce1 O2'
_cell_volume   40.85964150
_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
  Ce  Ce0  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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