Final Magnetic Moment2.641 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-2.518 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density6.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg(FeO2)2 + O2 + Ho2O3 |
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> | <1 0 1> | 50.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 142.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 150.9 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 243.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 251.6 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 50.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 171.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 197.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 82.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 194.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 57.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 41.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 197.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 286.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 165.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 124.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 85.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 256.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 331.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 290.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 82.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 315.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 142.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 157.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 251.6 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 292.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 124.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 85.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 165.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 256.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 157.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 331.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 286.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 286.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 319.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 228.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 251.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 256.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 286.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 313.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 194.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 157.9 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 157.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 194.8 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 251.6 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 243.5 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 146.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 150.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 157.9 |
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 |
---|---|---|---|
HoTiO3 (mp-755236) | 0.1673 | 0.058 | 3 |
DyFeO3 (mp-24953) | 0.1579 | 0.163 | 3 |
HoFeO3 (mp-24960) | 0.1648 | 0.013 | 3 |
YFeO3 (mvc-11991) | 0.1531 | 0.012 | 3 |
YFeO3 (mp-24999) | 0.1554 | 0.012 | 3 |
HoMgTi2O6 (mvc-9843) | 0.0693 | 0.058 | 4 |
HoMgCr2O6 (mvc-10197) | 0.0865 | 0.098 | 4 |
HoMgMn2O6 (mvc-10195) | 0.0547 | 0.089 | 4 |
HoMn2ZnO6 (mvc-10215) | 0.1147 | 0.116 | 4 |
HoZn(FeO3)2 (mvc-10267) | 0.1456 | 0.099 | 4 |
Fe2O3 (mp-777192) | 0.6850 | 0.732 | 2 |
Fe3O4 (mp-715275) | 0.6582 | 0.748 | 2 |
Al2O3 (mp-642363) | 0.5765 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6365 | 0.030 | 2 |
Fe2O3 (mp-1078361) | 0.6877 | 0.704 | 2 |
Mg11AlFeSi11O36 (mp-743592) | 0.2821 | 0.225 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.2806 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.2814 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2420 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2768 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ho_3 Mg_pv Fe_pv O |
Final Energy/Atom-6.8320 eV |
Corrected Energy-155.9998 eV
-155.9998 eV = -136.6403 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 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)