Final Magnetic Moment-0.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.055 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.590 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. |
Density11.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTh + ThO2 |
Band Gap0.018 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 228.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 200.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 258.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 228.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 203.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 150.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 202.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 320.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 300.2 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 194.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 67.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 223.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 142.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 250.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 300.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 101.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 135.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 64.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 182.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 250.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 250.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 40.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 284.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 162.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 320.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 142.1 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 67.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 223.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 250.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 250.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 101.5 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 137.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 223.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 304.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 228.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 345.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 323.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 40.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 284.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 202.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 228.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 258.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 263.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 250.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 263.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 203.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 324.7 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
UPb (mp-571407) | 0.0122 | 0.331 | 2 |
Rb3Ac (mp-975055) | 0.0230 | 0.464 | 2 |
Ho3Sb (mp-982018) | 0.0138 | 0.142 | 2 |
Lu3Si (mp-976355) | 0.0244 | 0.246 | 2 |
HfAl3 (mp-2614) | 0.0108 | 0.010 | 2 |
GaCo2Ni (mp-20551) | 0.6467 | 0.086 | 3 |
Na (mp-974920) | 0.7461 | 0.003 | 1 |
Rb (mp-975519) | 0.6206 | 0.003 | 1 |
Ga (mp-140) | 0.7438 | 0.019 | 1 |
Sn (mp-623511) | 0.7375 | 0.067 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Th O |
Final Energy/Atom-6.6722 eV |
Corrected Energy-27.3913 eV
-27.3913 eV = -26.6890 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)
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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)