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-4.032 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. |
Density7.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.707 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 77.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 129.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 180.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 232.5 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 129.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 77.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 77.5 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 259.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 207.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 180.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 77.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 129.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 103.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 180.0 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 180.0 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 180.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 232.5 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 129.6 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 310.0 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 103.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 103.9 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 207.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 232.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 207.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 310.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 310.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 310.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 310.0 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 129.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 310.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 232.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 310.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 310.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 77.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 232.5 |
Si (mp-149) | <1 0 0> | <1 1 0> | 180.0 |
Au (mp-81) | <1 0 0> | <1 0 1> | 259.3 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 232.5 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 232.5 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 259.3 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 103.9 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 232.5 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 103.9 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 310.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 232.5 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 103.9 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 207.8 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 180.0 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 232.5 |
CaF2 (mp-2741) | <1 0 0> | <1 1 0> | 180.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Dy(BiO2)3 (mp-769364) | 0.2273 | 0.045 | 3 |
Gd3YO6 (mp-752434) | 0.2228 | 0.022 | 3 |
Lu3AlO6 (mp-756742) | 0.2238 | 0.028 | 3 |
Gd3InO6 (mp-756715) | 0.0732 | 0.010 | 3 |
Y(BiO2)3 (mp-754107) | 0.2233 | 0.044 | 3 |
Mg2VWO6 (mvc-5881) | 0.3850 | 0.018 | 4 |
Mg2MoWO6 (mvc-5910) | 0.3996 | 0.031 | 4 |
Mg2TiWO6 (mvc-5939) | 0.3971 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.3765 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.3386 | 0.000 | 4 |
Fe2O3 (mp-777192) | 0.3611 | 0.732 | 2 |
Fe2O3 (mp-715572) | 0.3395 | 0.116 | 2 |
Fe2O3 (mp-686969) | 0.3386 | 0.071 | 2 |
Al2O3 (mp-776475) | 0.3241 | 0.030 | 2 |
Cr2O3 (mp-776873) | 0.3269 | 0.042 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.6539 | 0.096 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.6416 | 5.876 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.5499 | 0.083 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6362 | 0.054 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.6757 | 0.181 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Sc_sv O |
Final Energy/Atom-8.5874 eV |
Corrected Energy-179.9914 eV
Uncorrected energy = -171.7474 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -179.9914 eV
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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)