Final Magnetic Moment15.000 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-1.908 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density2.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnH2SO5 + K2MnH8(SO6)2 + K2SO4 |
Band Gap4.064 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 199.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 192.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 299.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 195.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 299.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 299.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 199.5 |
Au (mp-81) | <1 1 1> | <0 0 1> | 299.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 199.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 192.9 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 299.3 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 299.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 199.5 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 299.3 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 199.5 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 299.3 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 299.3 |
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 |
---|---|---|---|
Mg3(PO6)2 (mp-867981) | 0.6995 | 0.555 | 3 |
Ge7H18O23 (mp-627442) | 0.6568 | 0.093 | 3 |
Re2H4O9 (mp-625238) | 0.6953 | 0.026 | 3 |
Fe6P4H17O27 (mp-744374) | 0.3743 | 0.191 | 4 |
GeH12(NF2)4 (mp-707881) | 0.4781 | 0.074 | 4 |
FeP(H2O3)2 (mp-542760) | 0.4718 | 0.172 | 4 |
MgH8SO8 (mp-24397) | 0.4718 | 0.023 | 4 |
MnH8SO8 (mp-25771) | 0.4666 | 0.023 | 4 |
InH12S2NO12 (mp-774224) | 0.4439 | 0.011 | 5 |
Na2In2P4H6O17 (mp-762594) | 0.4346 | 0.007 | 5 |
MnAl2P2(HO)18 (mp-541151) | 0.4432 | 0.023 | 5 |
MgFe2P2(HO)18 (mp-25521) | 0.3902 | 0.096 | 5 |
MgAl2P2(HO)18 (mp-24505) | 0.4379 | 0.020 | 5 |
AlNiH16N(OF)6 (mp-773587) | 0.6386 | 0.024 | 6 |
CoMo8H36C8(NO16)2 (mp-745098) | 0.6316 | 0.197 | 6 |
InBP2H5NO9 (mp-752709) | 0.5832 | 0.000 | 6 |
NaNi3P4H8NO16 (mp-761432) | 0.5744 | 0.052 | 6 |
MnH16C4N(OF2)2 (mp-743971) | 0.5972 | 0.170 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.6925 | 0.050 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.6768 | 0.215 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: K_sv Mn_pv H S O |
Final Energy/Atom-5.9111 eV |
Corrected Energy-1035.5472 eV
-1035.5472 eV = -945.7693 eV (uncorrected energy) - 69.6077 eV (MP Anion Correction) - 20.1702 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)