Final Magnetic Moment0.000 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-3.938 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.880 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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 GV78 GPa |
Bulk Modulus KV177 GPa |
Shear Modulus GR66 GPa |
Bulk Modulus KR177 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH177 GPa |
Elastic Anisotropy0.93 |
Poisson's Ratio0.32 |
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 |
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-8.7463 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
|
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)