material

CeO2
ID:

mp-20194
DOI:

10.17188/1195334

Tags: Cerianite-(Ce) Cerium dioxide - nanospheres, self-assembled Cerianite High pressure experimental phase Cerium(IV) oxide Cerium dioxide - fluorite-type Cerium oxide (1/2) Cerium dioxide - nanocrystalline Cerium(IV) dioxide Cerium dioxide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-3.938 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
6.99 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.880 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 28709 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Si (mp-149) <1 1 1> <1 1 1> 0.000 51.8
Si (mp-149) <1 1 0> <1 1 0> 0.000 42.3
Al (mp-134) <1 1 0> <1 1 0> 0.000 253.7
Si (mp-149) <1 0 0> <1 0 0> 0.000 29.9
C (mp-66) <1 1 1> <1 1 1> 0.006 155.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.007 239.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.011 253.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.011 89.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.011 155.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.015 149.5
GaN (mp-804) <1 0 0> <1 0 0> 0.029 269.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.032 207.1
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.035 209.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.035 51.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.039 126.8
C (mp-48) <0 0 1> <1 1 1> 0.043 207.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.050 269.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.075 207.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.077 169.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.096 239.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.098 42.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.115 126.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.115 126.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.129 155.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.131 155.3
Ge (mp-32) <1 0 0> <1 0 0> 0.143 269.0
Ag (mp-124) <1 1 1> <1 1 1> 0.147 207.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.157 84.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.157 126.8
GaP (mp-2490) <1 1 1> <1 1 1> 0.167 51.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.172 42.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.178 149.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.187 29.9
Cu (mp-30) <1 1 0> <1 1 0> 0.206 169.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.214 328.8
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.222 328.8
Cu (mp-30) <1 0 0> <1 0 0> 0.224 119.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.226 155.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.232 298.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.260 269.0
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.262 51.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.270 42.3
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.281 253.7
Au (mp-81) <1 1 1> <1 1 1> 0.285 207.1
Al (mp-134) <1 0 0> <1 0 0> 0.289 149.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.293 29.9
GaSe (mp-1943) <1 0 0> <1 0 0> 0.293 269.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.297 126.8
TiO2 (mp-390) <1 1 1> <1 0 0> 0.315 328.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.316 149.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
335 97 97 0 0 0
97 335 97 0 0 0
97 97 335 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.8 -0.8 0 0 0
-0.8 3.4 -0.8 0 0 0
-0.8 -0.8 3.4 0 0 0
0 0 0 19.8 0 0
0 0 0 0 19.8 0
0 0 0 0 0 19.8
Shear Modulus GV
78 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
177 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
0.93
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbFeSb (mp-9437) 0.0000 0.000 3
TmNiSb (mp-4025) 0.0000 0.000 3
MgSbPt (mp-10184) 0.0000 0.000 3
HfSnPd (mp-11869) 0.0000 0.000 3
ThSnPt (mp-19886) 0.0000 0.000 3
SiO2 (mp-10064) 0.0000 1.272 2
K2Se (mp-8426) 0.0000 0.000 2
Cu2Se (mp-22297) 0.0000 0.150 2
Cu2Se (mp-16366) 0.0000 0.133 2
PrO2 (mp-1302) 0.0000 0.084 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1016/j.apcata.2005.07.048
CeO2 was prepared by thermal decomposition of cerous nitrate, Ce(NO3)36H2O, for 4h at 400, 500, 600, or 700C in air, respectively. The prepared buff particles are denoted as CeO2-A, CeO2-B, CeO2-C [...]
10.1016/j.solmat.2007.03.035
The starting solution to produce CeO2 thin films was prepared by mixing cerium (IV) methoxyethoxide (Alfa Aesar) and 2-butanol anhydrous as solvent and glacial acetic acid. It was stirred for 30min, [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CeO2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ce O
Final Energy/Atom
-8.7463 eV
Corrected Energy
-27.6130 eV
Uncorrected energy = -26.2390 eV Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV Corrected energy = -27.6130 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 239412
  • 239414
  • 237959
  • 238381
  • 182180
  • 182182
  • 88759
  • 169030
  • 28753
  • 621718
  • 29046
  • 621704
  • 167160
  • 182183
  • 186493
  • 182181
  • 290464
  • 182988
  • 246087
  • 164225
  • 185143
  • 156250
  • 621716
  • 164744
  • 28709
  • 180955
  • 169029
  • 192225
  • 181028
  • 621707
  • 621719
  • 193169
  • 72155
  • 182989
  • 290467
  • 184584
  • 165720
  • 621705
  • 180851
  • 186172
  • 192223
  • 192224
  • 157419
  • 262755
  • 621710
  • 186923
  • 53995
  • 182990
  • 61595
Submitted by
User remarks:
  • High pressure experimental phase
  • Cerium dioxide

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)