Final Magnetic Moment0.988 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.206 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.120 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. |
Density6.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi3Zn2O8 + Ho2Ti2O7 + TiO2 + Zn |
Band Gap0.000 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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 1 1> | 49.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 145.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 248.0 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 51.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 174.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 319.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 80.5 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 198.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 58.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 41.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 201.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 261.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 167.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 145.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 248.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 125.8 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 49.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 261.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 293.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 293.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 83.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 321.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 145.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 161.0 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 254.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 167.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 125.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 87.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 319.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 305.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 290.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 161.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 335.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 261.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 261.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 324.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 232.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 254.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 261.1 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 290.6 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 324.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 198.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 161.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 198.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 203.1 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 248.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 161.0 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 290.6 |
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 |
---|---|---|---|
CaWO3 (mvc-3996) | 0.3136 | 0.123 | 3 |
CaSbO3 (mvc-3834) | 0.3220 | 0.119 | 3 |
Ca3W2O7 (mvc-3726) | 0.3176 | 0.150 | 3 |
CaMoO3 (mp-607467) | 0.3216 | 0.038 | 3 |
TiMnO3 (mp-565904) | 0.3231 | 0.060 | 3 |
HoMgTi2O6 (mvc-9843) | 0.2502 | 0.058 | 4 |
HoMn2ZnO6 (mvc-10215) | 0.2493 | 0.116 | 4 |
HoV2ZnO6 (mvc-10231) | 0.1610 | 0.169 | 4 |
HoZnCr2O6 (mvc-10225) | 0.1861 | 0.123 | 4 |
HoZn(FeO3)2 (mvc-10267) | 0.1871 | 0.099 | 4 |
Te8Rh3 (mp-7273) | 0.7194 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.7071 | 0.038 | 2 |
Al2O3 (mp-642363) | 0.7226 | 0.280 | 2 |
Mn5O8 (mp-18922) | 0.7036 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.7052 | 0.009 | 2 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.2719 | 0.311 | 5 |
LaMgCrWO6 (mvc-9857) | 0.2911 | 0.527 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2682 | 0.329 | 5 |
LaZnCrSbO6 (mvc-9875) | 0.2294 | 0.393 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2911 | 0.148 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Ti_pv Zn O |
Final Energy/Atom-7.9170 eV |
Corrected Energy-166.7670 eV
-166.7670 eV = -158.3395 eV (uncorrected energy) - 8.4275 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)