Final Magnetic Moment0.001 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-4.378 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. |
Density9.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.464 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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.000 | 157.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.000 | 164.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.000 | 218.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.001 | 157.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.002 | 284.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.004 | 164.1 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.015 | 218.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.016 | 164.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.024 | 268.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.027 | 63.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.056 | 189.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.059 | 164.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.061 | 63.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.064 | 284.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.072 | 134.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.072 | 157.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.084 | 94.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.099 | 252.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.102 | 268.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.111 | 284.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.140 | 63.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.169 | 252.6 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.185 | 178.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.189 | 157.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.193 | 312.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.216 | 31.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.218 | 44.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.219 | 284.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.220 | 63.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.235 | 315.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.278 | 63.2 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.285 | 284.2 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.295 | 312.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.313 | 252.6 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.325 | 134.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.334 | 157.9 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.336 | 89.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.343 | 218.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.346 | 252.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.356 | 315.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.358 | 31.6 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 0.368 | 218.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.381 | 89.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.423 | 221.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.433 | 157.9 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.456 | 157.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.466 | 221.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.469 | 44.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.475 | 44.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.475 | 284.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
352 | 107 | 107 | 0 | 0 | 0 |
107 | 352 | 107 | 0 | 0 | 0 |
107 | 107 | 352 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 71 | 0 |
0 | 0 | 0 | 0 | 0 | 71 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.3 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 3.3 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 3.3 | 0 | 0 | 0 |
0 | 0 | 0 | 14.2 | 0 | 0 |
0 | 0 | 0 | 0 | 14.2 | 0 |
0 | 0 | 0 | 0 | 0 | 14.2 |
Shear Modulus GV91 GPa |
Bulk Modulus KV188 GPa |
Shear Modulus GR85 GPa |
Bulk Modulus KR188 GPa |
Shear Modulus GVRH88 GPa |
Bulk Modulus KVRH188 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeInBi (mp-631497) | 0.0000 | 0.718 | 3 |
AlAgB (mp-631568) | 0.0000 | 0.912 | 3 |
VFeTe (mp-961656) | 0.0000 | 0.167 | 3 |
MnFeTe (mp-1008872) | 0.0000 | 0.122 | 3 |
KCuO (mp-1009020) | 0.0000 | 0.859 | 3 |
Mn2Sb (mp-1008891) | 0.0000 | 0.314 | 2 |
Mn2Sb (mp-1008875) | 0.0000 | 0.314 | 2 |
Ti2Al (mp-1008753) | 0.0000 | 0.894 | 2 |
Ti2In (mp-1008702) | 0.0000 | 0.668 | 2 |
PdN2 (mp-1008820) | 0.0000 | 1.401 | 2 |
Explore more synthesis descriptions for materials of composition ThO2.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th O |
Final Energy/Atom-9.6797 eV |
Corrected Energy-30.4437 eV
-30.4437 eV = -29.0392 eV (uncorrected energy) - 1.4046 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)