material

CeO2

ID:

mp-1018659

DOI:

10.17188/1350439


Tags: Cerium dioxide High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-3.516 eV

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

Energy Above Hull / Atom
0.429 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
7.54 g/cm3

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

Decomposes To
CeO2
Band Gap
0.697 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgF2 (mp-1249) <1 0 0> <0 0 1> -0.840 101.8
SiO2 (mp-6930) <1 0 0> <0 0 1> -0.826 305.3
LaF3 (mp-905) <1 0 0> <0 0 1> -0.799 216.3
LiGaO2 (mp-5854) <1 1 1> <0 0 1> -0.727 279.9
DyScO3 (mp-31120) <0 1 1> <0 0 1> -0.711 267.2
TbScO3 (mp-31119) <0 1 1> <0 0 1> -0.658 267.2
LiGaO2 (mp-5854) <1 0 0> <0 0 1> -0.607 178.1
Mg (mp-153) <1 1 1> <0 0 1> -0.398 152.7
NdGaO3 (mp-3196) <1 1 1> <0 0 1> -0.365 203.6
YAlO3 (mp-3792) <1 0 0> <0 0 1> -0.358 203.6
Mg (mp-153) <1 0 0> <0 0 1> -0.314 267.2
NdGaO3 (mp-3196) <1 0 0> <0 0 1> -0.264 305.3
GaN (mp-804) <1 1 1> <0 0 1> -0.172 368.9
MgF2 (mp-1249) <1 0 1> <0 0 1> -0.169 267.2
TePb (mp-19717) <1 0 0> <0 0 1> -0.155 127.2
AlN (mp-661) <1 1 0> <0 0 1> -0.121 267.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> -0.111 279.9
GaN (mp-804) <1 0 0> <0 0 1> -0.083 267.2
ZnO (mp-2133) <1 0 0> <0 0 1> -0.078 139.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> -0.029 318.0
BN (mp-984) <1 1 0> <0 0 1> -0.015 101.8
GaTe (mp-542812) <1 0 0> <0 0 1> -0.008 318.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 165.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.001 63.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.001 318.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 114.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 114.5
BN (mp-984) <0 0 1> <0 0 1> 0.007 38.2
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.008 204.9
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.009 204.9
Mg (mp-153) <0 0 1> <0 0 1> 0.012 114.5
AlN (mp-661) <1 0 1> <1 0 1> 0.014 232.5
BN (mp-984) <1 0 0> <1 0 0> 0.020 134.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.021 269.8
GaSe (mp-1943) <1 1 0> <1 1 0> 0.021 116.8
GaSe (mp-1943) <1 0 0> <1 0 0> 0.022 67.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.023 38.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.023 38.2
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.024 116.8
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.030 203.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.030 89.9
C (mp-66) <1 1 1> <0 0 1> 0.037 89.1
BN (mp-984) <1 0 1> <0 0 1> 0.040 139.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.046 89.9
Si (mp-149) <1 0 0> <1 0 0> 0.046 89.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.049 267.2
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.050 292.3
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.050 38.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.052 89.1
C (mp-48) <1 0 1> <1 0 1> 0.053 180.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
193 352 95 0 0 0
352 193 95 0 0 0
95 95 122 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 -79
Compliance Tensor Sij (10-12Pa-1)
-1.9 4.4 -2 0 0 0
4.4 -1.9 -2 0 0 0
-2 -2 11.3 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 -12.6
Shear Modulus GV
7 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
174 GPa
Bulk Modulus KR
118 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
-4.31
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NdPbAu (mp-1018825) 0.0773 0.033 3
YSnAu (mp-1072286) 0.0770 0.090 3
DySnAu (mp-1072501) 0.0766 0.099 3
YbAlGa (mp-1077295) 0.0763 0.066 3
USbPd (mp-1077418) 0.0773 0.005 3
ThZn2 (mp-7496) 0.0764 0.000 2
NdAg2 (mp-567891) 0.2463 0.016 2
BaHg2 (mp-11267) 0.2319 0.000 2
ThCu2 (mp-1377) 0.0759 0.000 2
SrHg2 (mp-11472) 0.1070 0.001 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

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 [...]
A series of CeO2La2O3-based Cu catalysts was synthesized by using the urea method [7]. In order to examine the effect of the atomic ratio of La/Cu on catalyst activity, Cu concentration was fixed as [...]
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
-8.3163 eV
Corrected Energy
-52.7069 eV
-52.7069 eV = -49.8977 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 189287
Submitted by
User remarks:
  • Cerium dioxide
  • High pressure experimental phase

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)