Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.183 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density3.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2SO4 + Er2(SO4)3 |
Band Gap5.494 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <0 0 1> | 115.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 161.4 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 198.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 161.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 161.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 115.7 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 161.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 161.4 |
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 |
---|---|---|---|
Tb2H16S3O20 (mp-542222) | 0.4809 | 0.000 | 4 |
Y2H16S3O20 (mp-542271) | 0.5054 | 0.013 | 4 |
YH5S3O13 (mp-757207) | 0.3255 | 0.011 | 4 |
YH3(SO4)3 (mp-24656) | 0.0446 | 0.000 | 4 |
Nd2H16S3O20 (mp-24445) | 0.4774 | 0.002 | 4 |
PrPH5CO7 (mp-555094) | 0.4004 | 0.113 | 5 |
HoPH5CO7 (mp-557828) | 0.4523 | 0.120 | 5 |
EuPH5CO7 (mp-555522) | 0.4407 | 0.118 | 5 |
NdPH5CO7 (mp-556305) | 0.4295 | 0.113 | 5 |
GdPH5CO7 (mp-556657) | 0.4399 | 0.116 | 5 |
TbAgH2C2SO9 (mp-866806) | 0.5393 | 0.047 | 6 |
DyAgH2C2SO9 (mp-866657) | 0.5568 | 0.048 | 6 |
DyH6C6Cl3(O3F2)3 (mp-605302) | 0.7002 | 0.193 | 6 |
CaRe2H6C(NO5)2 (mp-696020) | 0.5957 | 0.032 | 6 |
HoH16C2S2NO12 (mp-555297) | 0.6099 | 0.066 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H O S Er_3 |
Final Energy/Atom-6.1561 eV |
Corrected Energy-1019.0632 eV
-1019.0632 eV = -935.7204 eV (uncorrected energy) - 83.3429 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)