Final Magnetic Moment3.002 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-2.662 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density6.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHoMnO3 + HoMn2O5 + Mg6MnO8 |
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> | 49.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 140.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 248.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 84.1 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 48.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 195.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 192.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 41.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 204.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 164.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 140.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 84.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 286.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 149.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 123.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 280.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 273.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 28.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 144.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 140.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 156.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 28.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 117.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 283.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 248.3 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 240.4 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 144.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 248.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 252.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 283.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 273.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 245.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 123.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 298.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 164.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 164.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 327.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 248.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 192.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 224.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 156.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 364.5 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 283.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 283.1 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 226.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 123.0 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 149.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 164.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 336.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTiO3 (mp-755236) | 0.1572 | 0.058 | 3 |
DyFeO3 (mp-24953) | 0.1493 | 0.163 | 3 |
HoFeO3 (mp-24960) | 0.1596 | 0.013 | 3 |
YFeO3 (mvc-11991) | 0.1468 | 0.012 | 3 |
YFeO3 (mp-24999) | 0.1465 | 0.012 | 3 |
HoMgTi2O6 (mvc-9843) | 0.1005 | 0.058 | 4 |
HoMgCr2O6 (mvc-10197) | 0.0995 | 0.098 | 4 |
HoMg(FeO3)2 (mvc-10202) | 0.0547 | 0.066 | 4 |
HoMn2ZnO6 (mvc-10215) | 0.1389 | 0.116 | 4 |
HoZn(NiO3)2 (mvc-10247) | 0.1292 | 0.116 | 4 |
Fe3O4 (mp-715275) | 0.6575 | 0.748 | 2 |
Al2O3 (mp-642363) | 0.5738 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6240 | 0.030 | 2 |
Fe2O3 (mp-1078361) | 0.6775 | 0.704 | 2 |
Mn3O4 (mp-715570) | 0.6822 | 0.053 | 2 |
Mg11AlFeSi11O36 (mp-743592) | 0.2761 | 0.225 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.2722 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.2780 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2377 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2753 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ho_3 Mg_pv Mn_pv O |
Final Energy/Atom-7.3291 eV |
Corrected Energy-161.4987 eV
Uncorrected energy = -146.5827 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -161.4987 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)