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-2.811 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density9.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2O3 + Ho2O3 |
Band Gap2.747 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 1> | 63.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 195.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 359.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 195.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 107.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 323.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 97.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 143.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 157.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 359.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 251.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 209.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 314.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 157.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 214.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 359.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 143.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 215.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 179.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 287.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 157.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 107.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 97.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 287.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 143.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 71.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 314.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 254.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 254.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 244.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 261.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 71.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 314.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 107.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 160.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 190.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 317.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 179.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 63.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 293.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 107.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 244.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 48.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 190.6 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 190.6 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 60.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 341.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 287.6 |
BN (mp-984) | <1 1 1> | <1 1 1> | 240.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 303.2 |
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 |
---|---|---|---|
UCd3O6 (mp-754725) | 0.3858 | 0.015 | 3 |
TiZnO3 (mvc-3788) | 0.3553 | 0.104 | 3 |
ScBiO3 (mp-756205) | 0.3219 | 0.032 | 3 |
TiFeO3 (mp-25002) | 0.3842 | 0.072 | 3 |
InBiO3 (mp-561102) | 0.1991 | 0.040 | 3 |
Mg2IrWO6 (mvc-5786) | 0.4160 | 0.187 | 4 |
Mg2FeWO6 (mvc-5051) | 0.4068 | 0.038 | 4 |
HoZn(MoO3)2 (mvc-10123) | 0.3667 | 0.056 | 4 |
Ca2TiNb2O8 (mvc-71) | 0.4073 | 0.180 | 4 |
Ca2Nb2MoO8 (mvc-521) | 0.3885 | 0.139 | 4 |
NiO2 (mvc-12901) | 0.5966 | 0.209 | 2 |
Pb2O3 (mp-20078) | 0.5495 | 0.009 | 2 |
CrTe3 (mp-540922) | 0.5403 | 0.013 | 2 |
Mn5O8 (mp-18922) | 0.5331 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.5509 | 0.009 | 2 |
LaZnFeSnO6 (mvc-9039) | 0.4607 | 0.149 | 5 |
LaZnCrSnO6 (mvc-9868) | 0.3835 | 0.166 | 5 |
LaZnCrMoO6 (mvc-9889) | 0.4247 | 0.113 | 5 |
LaZnCrSbO6 (mvc-9875) | 0.4377 | 0.234 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.4723 | 0.763 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Bi O |
Final Energy/Atom-7.0529 eV |
Corrected Energy-149.4855 eV
-149.4855 eV = -141.0581 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)