Final Magnetic Moment1.001 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-1.572 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density2.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + H10SO8 + Mn2(SO4)3 + O2 |
Band Gap0.409 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 MauguinC2/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 103.1 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 181.3 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 181.3 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 181.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 103.1 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 181.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 103.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 103.1 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 206.2 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 195.8 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 195.8 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 195.8 |
MgF2 (mp-1249) | <1 1 1> | <1 0 -1> | 181.3 |
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 |
---|---|---|---|
Mn7Cr12O48 (mp-774029) | 0.7039 | 0.078 | 3 |
Ti7Cr12O48 (mp-853216) | 0.5486 | 0.091 | 3 |
Fe2(WO4)3 (mvc-8014) | 0.6596 | 0.124 | 3 |
Fe2(MoO4)3 (mvc-8023) | 0.6444 | 0.353 | 3 |
LiCr3O8 (mp-772513) | 0.6959 | 0.124 | 3 |
FeH12(SO7)2 (mp-770576) | 0.4757 | 0.127 | 4 |
AlP2H5O9 (mp-721876) | 0.4764 | 0.016 | 4 |
AlP3(HO2)6 (mp-556596) | 0.4399 | 0.012 | 4 |
Al2H10S3O17 (mp-757796) | 0.4284 | 0.001 | 4 |
Al2H16S3O20 (mp-850293) | 0.4214 | 0.000 | 4 |
Cr19O48 (mp-850874) | 0.6206 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.6899 | 0.085 | 2 |
LiMnH8(SO6)2 (mp-850903) | 0.4978 | 0.096 | 5 |
AlH10SO9F (mp-730446) | 0.4395 | 0.000 | 5 |
Mg2BP3(H3O7)2 (mp-553891) | 0.5143 | 0.009 | 5 |
TeP2H16N2O13 (mp-707772) | 0.5047 | 0.045 | 5 |
CrH10SNO10 (mp-745120) | 0.5116 | 0.076 | 5 |
AlNiH16N(OF)6 (mp-773587) | 0.5490 | 0.024 | 6 |
Ti2P4H9C2NO16 (mp-709069) | 0.5643 | 0.039 | 6 |
Al3P3H9C3NO14 (mp-699455) | 0.6340 | 0.065 | 6 |
GaH20C2S2NO14 (mp-556589) | 0.6473 | 0.065 | 6 |
AlZnH16N(OF)6 (mp-773079) | 0.5567 | 0.003 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv H S O |
Final Energy/Atom-5.5410 eV |
Corrected Energy-553.4465 eV
Uncorrected energy = -509.7745 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -553.4465 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)