Final Magnetic Moment3.999 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-1.577 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density2.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH18SO12 + CsHSO4 + MnO2 + MnH2SO5 + H2O |
Band Gap1.819 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 |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 155.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 153.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 155.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 153.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 153.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 153.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 153.8 |
Au (mp-81) | <1 0 0> | <0 1 0> | 155.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 153.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 153.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 153.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 153.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 153.8 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 153.8 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 153.8 |
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 |
---|---|---|---|
As3(HO2)5 (mp-27404) | 0.7368 | 0.000 | 3 |
H7SIO10 (mp-849800) | 0.5867 | 0.020 | 4 |
FeH12(SO7)2 (mp-770576) | 0.6526 | 0.025 | 4 |
H7SIO10 (mp-766881) | 0.6107 | 0.021 | 4 |
V2Co(HO2)4 (mp-761811) | 0.6657 | 0.007 | 4 |
In2H10S3O17 (mp-560314) | 0.6235 | 0.000 | 4 |
CsFeH24(SO10)2 (mp-746702) | 0.5099 | 0.006 | 5 |
CsH24Ru(SO10)2 (mp-707854) | 0.4857 | 0.017 | 5 |
CsTiH24(SO10)2 (mp-699488) | 0.3646 | 0.025 | 5 |
CsVH24(SO10)2 (mp-744223) | 0.5151 | 0.004 | 5 |
CsTiH24(SO10)2 (mp-699489) | 0.4625 | 0.025 | 5 |
AlNiH16N(OF)6 (mp-773587) | 0.7458 | 0.001 | 6 |
K2FePH5(CO5)2 (mp-604118) | 0.6209 | 0.025 | 6 |
CsKTeH6SO10 (mp-559375) | 0.6743 | 0.000 | 6 |
AlCuH28S2ClO22 (mp-706670) | 0.6538 | 0.008 | 6 |
NiH24C2S2(N3O7)2 (mp-744811) | 0.7112 | 0.035 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Cs_sv Mn_pv H S O |
Final Energy/Atom-5.2798 eV |
Corrected Energy-1081.9266 eV
-1081.9266 eV = -1013.7123 eV (uncorrected energy) - 61.4909 eV (MP Anion Correction) - 6.7234 eV (MP Advanced 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)