Final Magnetic Moment6.000 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-2.085 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.447 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. |
Density5.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHo2O3 + O2 |
Band Gap0.242 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 MauguinP63/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 36.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 328.1 |
C (mp-48) | <1 0 1> | <1 0 0> | 242.8 |
C (mp-48) | <1 1 0> | <1 1 0> | 267.6 |
C (mp-48) | <1 1 1> | <1 1 0> | 229.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 328.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 198.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 132.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 182.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 255.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 264.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 170.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 182.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 340.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 145.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 114.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 105.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 191.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 255.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 242.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 176.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 182.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 182.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 182.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 340.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 255.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 170.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 182.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 191.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 182.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.4 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 170.5 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 198.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 255.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 22.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 152.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 110.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 198.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 375.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 213.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 242.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 220.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 1> | 317.0 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 242.8 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 154.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 218.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 176.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 145.8 |
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 |
---|---|---|---|
TbO3 (mp-1025387) | 0.0518 | 0.436 | 2 |
ErO3 (mp-1025483) | 0.0519 | 0.451 | 2 |
SmO3 (mp-1025421) | 0.1346 | 0.420 | 2 |
Ba5Si3 (mp-669320) | 0.7390 | 0.013 | 2 |
Ba5Ge3 (mp-21538) | 0.7152 | 0.010 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 O |
Final Energy/Atom-6.4053 eV |
Corrected Energy-55.4563 eV
-55.4563 eV = -51.2426 eV (uncorrected energy) - 4.2137 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)