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-1.236 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. |
Density5.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.845 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 278.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 226.6 |
TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 208.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 238.2 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 208.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 119.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 208.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 278.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 226.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 139.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 113.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 278.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 139.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 208.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 278.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 139.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 139.1 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 113.9 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 133.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 278.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 278.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 139.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 139.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 113.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 278.1 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 113.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 278.1 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 208.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 278.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 69.5 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 119.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 195.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 278.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 -1> | 226.6 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 139.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 208.6 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 238.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 69.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 238.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 278.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 238.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 278.1 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 164.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 238.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 113.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 278.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 195.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 69.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 139.1 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 238.2 |
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 |
---|---|---|---|
Rb2TbF6 (mp-3010) | 0.5946 | 0.013 | 3 |
SrThBr6 (mp-29016) | 0.6789 | 0.045 | 3 |
K2ZrF6 (mp-5450) | 0.6643 | 0.000 | 3 |
BaThBr6 (mp-570615) | 0.6015 | 0.061 | 3 |
K2TbF6 (mp-4377) | 0.6117 | 0.017 | 3 |
CeI3 (mp-1025426) | 0.6393 | 0.000 | 2 |
ThCl4 (mp-567431) | 0.5688 | 0.000 | 2 |
ThBr4 (mp-570229) | 0.5461 | 0.000 | 2 |
NdBr3 (mp-27975) | 0.6424 | 0.000 | 2 |
LaI3 (mp-27979) | 0.6313 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th I |
Final Energy/Atom-3.9384 eV |
Corrected Energy-78.7680 eV
-78.7680 eV = -78.7680 eV (uncorrected energy)
|
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)