Final Magnetic Moment0.998 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-2.358 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density3.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHo2(SO4)3 + H2O + Rb2SO4 + O2 |
Band Gap0.217 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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> | <0 0 1> | 172.2 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 265.3 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 265.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 283.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 283.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 258.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 258.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 283.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 258.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 86.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 264.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 258.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 258.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 264.4 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 150.1 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 258.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 283.1 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 86.1 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 1> | 255.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 283.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 94.4 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 264.4 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 258.2 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 258.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 264.4 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 258.2 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 258.2 |
GaTe (mp-542812) | <0 0 1> | <1 0 1> | 150.1 |
GaTe (mp-542812) | <1 0 -1> | <1 0 1> | 150.1 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 88.1 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 258.2 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 86.1 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 0> | 283.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 172.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 258.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 283.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 258.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 283.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 258.2 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 283.1 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 150.1 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 264.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 258.2 |
C (mp-48) | <1 1 1> | <1 0 0> | 264.4 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 283.1 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 283.1 |
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 |
---|---|---|---|
Y2Cr3O12 (mvc-12164) | 0.4166 | 0.034 | 3 |
La2(MoO4)3 (mp-578938) | 0.4501 | 0.000 | 3 |
Ho2(SeO4)3 (mp-772610) | 0.4074 | 0.086 | 3 |
Dy2(SeO4)3 (mp-769213) | 0.4070 | 0.079 | 3 |
Y2(SeO4)3 (mp-769207) | 0.4044 | 0.079 | 3 |
KEr(SO4)2 (mp-18555) | 0.3880 | 0.007 | 4 |
Ba3Bi2(PO4)4 (mp-555231) | 0.4188 | 0.000 | 4 |
KNd(SO4)2 (mp-558777) | 0.3418 | 0.003 | 4 |
KDy(SeO4)2 (mp-555816) | 0.3730 | 0.000 | 4 |
K2Th(MoO4)3 (mp-566934) | 0.4212 | 0.011 | 4 |
GaBr2 (mp-650841) | 0.6454 | 0.011 | 2 |
GaCl2 (mp-568848) | 0.7458 | 0.000 | 2 |
KBiS(ClO2)2 (mp-23645) | 0.5098 | 0.000 | 5 |
K2HoPWO8 (mp-565678) | 0.4932 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.4558 | 0.003 | 5 |
K2BiMoPO8 (mp-566924) | 0.5036 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.5023 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ho_3 H S O |
Final Energy/Atom-6.2127 eV |
Corrected Energy-378.4993 eV
-378.4993 eV = -347.9092 eV (uncorrected energy) - 30.5901 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)