Final Magnetic Moment3.000 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-2.992 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density5.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgV2O4 + HoVO4 + MgO + Ho2O3 |
Band Gap0.882 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <1 0 1> | 50.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 143.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 151.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 243.9 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 252.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 50.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 171.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 198.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 83.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 195.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 57.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 41.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 198.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 286.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 166.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 124.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 85.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 257.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 332.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 291.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 83.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 316.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 158.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 252.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 292.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 124.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 85.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 166.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 257.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 158.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 332.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 286.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 277.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 320.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 228.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 252.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 158.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 277.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 314.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 195.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 158.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 158.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 195.1 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 252.1 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 243.9 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 146.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 151.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 158.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaSbO3 (mvc-3975) | 0.2221 | 0.111 | 3 |
HoTiO3 (mp-755236) | 0.2539 | 0.058 | 3 |
TmVO3 (mp-778918) | 0.2561 | 0.095 | 3 |
YVO3 (mvc-14992) | 0.2565 | 0.000 | 3 |
ErVO3 (mp-19205) | 0.2576 | 0.077 | 3 |
HoMgTi2O6 (mvc-9843) | 0.1541 | 0.058 | 4 |
HoMgCr2O6 (mvc-10197) | 0.1523 | 0.098 | 4 |
HoMg(FeO3)2 (mvc-10202) | 0.1561 | 0.066 | 4 |
HoMn2ZnO6 (mvc-10215) | 0.1682 | 0.116 | 4 |
HoZn(FeO3)2 (mvc-10267) | 0.1742 | 0.099 | 4 |
Pb3O4 (mp-636813) | 0.6993 | 0.038 | 2 |
Fe2O3 (mp-777192) | 0.7082 | 0.732 | 2 |
Fe3O4 (mp-715275) | 0.6929 | 0.748 | 2 |
Al2O3 (mp-642363) | 0.6008 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6743 | 0.030 | 2 |
Mg11AlFeSi11O36 (mp-743592) | 0.2938 | 0.225 | 5 |
CaDyMnSnO6 (mp-706325) | 0.2576 | 0.211 | 5 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.2746 | 0.311 | 5 |
LaMgFeMoO6 (mvc-9019) | 0.2957 | 0.285 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2611 | 0.329 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Ho_3 Mg_pv V_pv O |
Final Energy/Atom-7.6376 eV |
Corrected Energy-167.7963 eV
Uncorrected energy = -152.7523 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -167.7963 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)