material

CeO2

ID:

mp-1018664

DOI:

10.17188/1350296


Tags: Cerium dioxide - rutile-type, unstable

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
-3.823 eV

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

Energy Above Hull / Atom
0.122 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
5.96 g/cm3

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

Decomposes To
CeO2
Band Gap
1.954 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.000 131.8
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.005 205.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.007 131.8
CdS (mp-672) <1 1 0> <1 1 1> 0.013 149.3
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.013 56.0
LaF3 (mp-905) <1 0 1> <1 1 0> 0.017 211.2
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 1> 0.018 149.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.019 105.5
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.022 184.8
Te2W (mp-22693) <1 1 0> <1 0 0> 0.026 112.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.029 56.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.030 168.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.030 205.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.033 237.3
Si (mp-149) <1 1 0> <1 0 0> 0.035 168.0
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.036 129.2
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.036 261.2
Ge (mp-32) <1 0 0> <0 0 1> 0.036 131.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.036 205.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.037 237.3
Cu (mp-30) <1 0 0> <0 0 1> 0.038 26.4
Si (mp-149) <1 0 0> <0 0 1> 0.042 237.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.050 52.7
InP (mp-20351) <1 1 0> <1 1 1> 0.056 149.3
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.056 210.9
Al (mp-134) <1 0 0> <0 0 1> 0.061 131.8
GaSb (mp-1156) <1 0 0> <1 0 1> 0.065 193.8
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.067 226.1
Te2W (mp-22693) <1 0 0> <1 0 1> 0.070 96.9
Mg (mp-153) <1 0 1> <1 0 1> 0.072 226.1
SiC (mp-11714) <1 0 0> <0 0 1> 0.072 158.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.073 131.8
GaTe (mp-542812) <1 0 0> <1 0 0> 0.074 224.1
CdSe (mp-2691) <1 0 0> <1 0 1> 0.080 193.8
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.082 210.9
Cu (mp-30) <1 1 0> <1 0 0> 0.085 18.7
NaCl (mp-22862) <1 1 0> <1 0 1> 0.086 323.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.086 131.8
Au (mp-81) <1 1 0> <1 1 1> 0.090 74.6
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.092 64.6
Al (mp-134) <1 1 0> <1 0 0> 0.096 205.4
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.097 93.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.100 131.8
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.101 193.8
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.103 93.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.118 131.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.120 131.8
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.120 323.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.121 158.2
ZnO (mp-2133) <1 0 0> <1 0 1> 0.125 193.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
324 119 119 0 0 0
119 133 109 0 0 0
119 109 133 0 0 0
0 0 0 112 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
4.8 -2.4 -2.4 0 0 0
-2.4 24 -17.6 0 0 0
-2.4 -17.6 24 0 0 0
0 0 0 8.9 0 0
0 0 0 0 19.5 0
0 0 0 0 0 19.5
Shear Modulus GV
59 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
121 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
3.94
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Ce O
Final Energy/Atom
-8.6255 eV
Corrected Energy
-54.5625 eV
-54.5625 eV = -51.7533 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 169031
User remarks:
  • new ICSD batch
  • MP user submission

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)