Final Magnetic Moment4.000 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-1.787 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density2.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeH2SO5 + Li2SO4 + H2O |
Band Gap3.761 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 1 0> | 114.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 265.3 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 188.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 88.4 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 149.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 228.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 228.8 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 149.4 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 149.4 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 137.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 176.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 265.3 |
InSb (mp-20012) | <1 1 1> | <1 0 1> | 149.4 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 -1> | 137.8 |
C (mp-48) | <0 0 1> | <1 1 -1> | 179.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 149.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 265.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 88.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 88.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 137.8 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 149.4 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 113.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 176.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 88.4 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 265.3 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 265.3 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 149.4 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 113.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | 88.4 |
C (mp-48) | <1 0 0> | <0 0 1> | 265.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 88.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 88.4 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 265.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 265.3 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 226.6 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 226.6 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 265.3 |
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 |
---|---|---|---|
CrPO4 (mp-850489) | 0.6503 | 0.067 | 3 |
Mg3(PO6)2 (mp-867981) | 0.5873 | 0.487 | 3 |
CrPO4 (mp-767021) | 0.6346 | 0.064 | 3 |
Sb2P2O9 (mvc-9740) | 0.6861 | 0.114 | 3 |
Bi2P2O9 (mvc-9763) | 0.6644 | 0.154 | 3 |
Ga2P3H11O13 (mp-721075) | 0.3919 | 0.023 | 4 |
Mg3P2(HO)16 (mp-766572) | 0.3539 | 0.013 | 4 |
ScP(H2O3)2 (mp-543042) | 0.3864 | 0.000 | 4 |
MnH5SO7 (mp-744256) | 0.3888 | 0.006 | 4 |
FeP(H2O3)2 (mp-542760) | 0.3747 | 0.007 | 4 |
Cs2ZnH12(SO7)2 (mp-779814) | 0.3678 | 0.000 | 5 |
Rb2ZnH12(SO7)2 (mp-24112) | 0.3833 | 0.000 | 5 |
Li2MnH8(SO6)2 (mp-781007) | 0.2840 | 0.059 | 5 |
MnAl2P2(HO)18 (mp-763725) | 0.3626 | 0.023 | 5 |
K2MgH12(SO7)2 (mp-24438) | 0.3636 | 0.001 | 5 |
AlNiH16N(OF)6 (mp-773587) | 0.5553 | 0.002 | 6 |
InBP2H5NO9 (mp-752709) | 0.5598 | 0.000 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.4402 | 0.000 | 6 |
AlZnH16N(OF)6 (mp-773079) | 0.5786 | 0.003 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.5055 | 0.012 | 6 |
Ca2AlH8S2Cl(O6F)2 (mp-643446) | 0.7073 | 0.001 | 7 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7103 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv H S O |
Final Energy/Atom-5.5219 eV |
Corrected Energy-602.1372 eV
-602.1372 eV = -552.1876 eV (uncorrected energy) - 39.0176 eV (MP Anion Correction) - 10.9320 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)