CeO2

Elasticity Data ELA

MP-ID: mp-1018664 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

CeO2

MP-ID

mp-1018664

Elements

Sites

Density

5.9621

g/cm³

Volume

95.87

Å³

Cell a

5.1347

Cell b

5.1347

Cell c

3.6364

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 20)

2θ	d (Å)	I	hkl
24.52	3.6308	100.0	(1,1,0)
30.11	2.9676	89.9	(1,0,1)
34.92	2.5693	3.1	(1,1,1)
34.95	2.5673	25.5	(2,0,0)
39.23	2.2963	1.2	(2,1,0)
46.79	1.9416	72.8	(2,1,1)
50.17	1.8182	9.7	(0,0,2)
50.26	1.8154	16.0	(2,2,0)
56.61	1.6258	19.5	(1,1,2)
56.69	1.6237	15.9	(3,1,0)
59.71	1.5486	21.7	(3,0,1)
62.61	1.4838	10.2	(2,0,2)
71.09	1.3260	14.6	(3,2,1)
73.75	1.2847	9.8	(2,2,2)
73.82	1.2837	4.2	(4,0,0)
79.07	1.2111	12.3	(3,1,2)
79.14	1.2103	4.5	(3,3,0)
81.61	1.1797	5.6	(1,0,3)
81.74	1.1782	12.8	(4,1,1)
84.36	1.1481	5.9	(4,2,0)

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Energy Properties

Formation Energy/atom

-3.80786

eV/atom

Energy/atom

-9.08549

eV/atom

Energy above Hull

0.1193

eV/atom

Uncorrected Energy

-8.6275

eV/atom

Volume/atom

15.98

Å³

c/a Ratio

0.7082

Electronic Properties

Metallic

Non-metal

Band Gap

2.149

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0106

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

K_VRH

128.806

GPa

G_VRH

47.443

GPa

Young's Modulus E

126.765

GPa

Poisson Ratio ν

0.336

Pugh Ratio K/G

2.715

Vickers Hardness Est.

2.944

GPa

Ductility

Brittle

Anisotropy

3.702

Lame λ

97.177

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 A^U

3.7020

Homogeneous Poisson ν

0.3360

Debye Temperature

400.6

Sound Velocity

3,165.6

m/s

Homogeneity

0.3360

Related Tasks

Related computation task IDs (5)

aaadccmb aaadolwu aaaduque aaaepbfi aaafbnsr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018664

Reference Citation

The crystal structure and related material properties of CeO2 were obtained from the Materials Project database (MP-ID: mp-1018664, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_CeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13465700
_cell_length_b   5.13465700
_cell_length_c   3.63642000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeO2
_chemical_formula_sum   'Ce2 O4'
_cell_volume   95.87313149
_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
  Ce  Ce0  1  0.50000000  0.50000000  0.50000000  1.0
  Ce  Ce1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.81266000  0.18734000  0.50000000  1.0
  O  O3  1  0.18734000  0.81266000  0.50000000  1.0
  O  O4  1  0.31266000  0.31266000  0.00000000  1.0
  O  O5  1  0.68734000  0.68734000  0.00000000  1.0

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