Final Magnetic Moment0.005 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.819 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.119 eVThe 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. |
Density5.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeO2 |
Band Gap2.158 eVIn 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. |
Hermann MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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 |
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 | 19.6 | 0 |
0 | 0 | 0 | 0 | 0 | 19.6 |
Shear Modulus GV59 GPa |
Bulk Modulus KV143 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR121 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH132 GPa |
Elastic Anisotropy3.94 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SbRhO4 (mp-675025) | 0.2328 | 0.031 | 3 |
CrIrO4 (mp-769670) | 0.3134 | 0.000 | 3 |
Mo(RhO3)2 (mp-25070) | 0.3527 | 0.000 | 3 |
Hg(BiO3)2 (mp-755853) | 0.2554 | 0.013 | 3 |
CrSbO4 (mp-33857) | 0.3468 | 0.000 | 3 |
LiV3(OF3)2 (mp-868491) | 0.4129 | 0.000 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.4296 | 0.022 | 4 |
LiMnFeF6 (mp-555001) | 0.4318 | 0.003 | 4 |
TiAl(WO4)2 (mvc-634) | 0.4307 | 0.073 | 4 |
LiMnFeF6 (mp-648400) | 0.4310 | 0.003 | 4 |
IrO2 (mp-2723) | 0.1552 | 0.000 | 2 |
OsO2 (mp-996) | 0.1093 | 0.000 | 2 |
UO2 (mp-865305) | 0.1561 | 0.126 | 2 |
PaO2 (mp-862855) | 0.1531 | 0.185 | 2 |
PtO2 (mp-1077716) | 0.0954 | 0.040 | 2 |
Explore more synthesis descriptions for materials of composition CeO2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce O |
Final Energy/Atom-8.6275 eV |
Corrected Energy-54.5741 eV
-54.5741 eV = -51.7649 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
|
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)