Final Magnetic Moment1.002 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-3.485 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density5.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgTiO3 + Ho2TiO5 + TiO |
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) | <1 0 0> | <0 0 1> | 144.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 246.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 246.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 50.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 152.3 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 50.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 172.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 199.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 83.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 196.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 57.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 41.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 199.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 289.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 125.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 49.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 167.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 259.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 292.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 144.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 159.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 167.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 292.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 83.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 319.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 253.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 125.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 316.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 304.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 334.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 86.4 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 289.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 159.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 289.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 259.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 322.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 253.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 159.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 230.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 259.2 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 289.0 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 322.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 196.9 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 253.8 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 246.2 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 147.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 152.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 159.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 196.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaSbO3 (mvc-3834) | 0.1871 | 0.119 | 3 |
HoTiO3 (mp-755236) | 0.1789 | 0.058 | 3 |
DyFeO3 (mp-24953) | 0.1853 | 0.163 | 3 |
YFeO3 (mvc-11991) | 0.1764 | 0.012 | 3 |
YFeO3 (mp-24999) | 0.1805 | 0.012 | 3 |
HoMgCr2O6 (mvc-10197) | 0.0782 | 0.098 | 4 |
HoMgMn2O6 (mvc-10195) | 0.1005 | 0.089 | 4 |
HoMg(FeO3)2 (mvc-10202) | 0.0693 | 0.066 | 4 |
HoMn2ZnO6 (mvc-10215) | 0.1026 | 0.116 | 4 |
HoZn(FeO3)2 (mvc-10267) | 0.1083 | 0.099 | 4 |
U2S3 (mp-672690) | 0.6942 | 0.194 | 2 |
Fe3O4 (mp-715275) | 0.6809 | 0.748 | 2 |
Al2O3 (mp-642363) | 0.6016 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6556 | 0.030 | 2 |
Mn3O4 (mp-715570) | 0.7070 | 0.053 | 2 |
Mg11AlFeSi11O36 (mp-743592) | 0.2672 | 0.225 | 5 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.2537 | 0.311 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.2691 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2250 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2613 | 0.148 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Mg_pv Ti_pv O |
Final Energy/Atom-8.2291 eV |
Corrected Energy-172.8255 eV
Uncorrected energy = -164.5815 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -172.8255 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)