Final Magnetic Moment5.021 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-1.983 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density2.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2H4(SO4)3 + H10SO8 + MnH2SO5 + Li2SO4 |
Band Gap4.511 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 MauguinPccn [56] |
Hall-P 2ab 2ac |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 232.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 166.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 232.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 232.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 310.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 310.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 155.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 232.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 155.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 77.6 |
BN (mp-984) | <1 1 0> | <0 1 1> | 166.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 147.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 310.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 77.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 310.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 232.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 232.8 |
KP(HO2)2 (mp-23959) | <1 1 1> | <0 0 1> | 155.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 155.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 310.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 155.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 232.8 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 155.2 |
Si (mp-149) | <1 0 0> | <0 0 1> | 232.8 |
Si (mp-149) | <1 1 0> | <0 1 1> | 166.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 166.8 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 232.8 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 77.6 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 1> | 166.8 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 232.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 232.8 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 147.7 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 77.6 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 310.4 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 232.8 |
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 |
---|---|---|---|
La2Ti3O9 (mp-770454) | 0.6722 | 0.083 | 3 |
CoPO4 (mp-769840) | 0.6736 | 0.201 | 3 |
CrPO4 (mp-540463) | 0.6843 | 0.700 | 3 |
V4As2O13 (mp-32447) | 0.6626 | 0.000 | 3 |
V4P2O13 (mp-768034) | 0.6193 | 0.023 | 3 |
Co5P4(HO2)10 (mp-743741) | 0.5713 | 0.187 | 4 |
ZnPH3O5 (mp-707311) | 0.4824 | 0.011 | 4 |
Fe3P2(H2O3)4 (mp-745134) | 0.5752 | 0.186 | 4 |
VH10SO10 (mp-745140) | 0.5695 | 0.001 | 4 |
Fe5P4(H3O10)2 (mp-744239) | 0.5884 | 0.350 | 4 |
Li2CoH12(SO7)2 (mp-770638) | 0.5088 | 0.062 | 5 |
LiMn2P2H5O11 (mp-780864) | 0.4751 | 0.224 | 5 |
Li2FeH4(SO5)2 (mp-770588) | 0.5252 | 0.129 | 5 |
LiMnP2(HO4)2 (mp-851077) | 0.5479 | 0.032 | 5 |
LiMnPH2O5 (mp-763846) | 0.5044 | 0.249 | 5 |
KLiMnP3HO10 (mp-764313) | 0.7247 | 0.451 | 6 |
Na4TeMo6H40(NO20)2 (mp-744242) | 0.7312 | 0.517 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.6370 | 0.000 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.6180 | 0.072 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv H S O |
Final Energy/Atom-5.7673 eV |
Corrected Energy-829.1846 eV
-829.1846 eV = -761.2810 eV (uncorrected energy) - 61.1802 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)