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-2.310 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPH2O5 + LiPO3 |
Band Gap1.039 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 163.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 226.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 226.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 140.8 |
C (mp-66) | <1 1 0> | <0 1 1> | 180.2 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 163.7 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 144.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 301.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 140.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 301.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 150.9 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 163.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 140.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 -1> | 163.2 |
C (mp-48) | <0 0 1> | <1 1 -1> | 163.2 |
C (mp-48) | <1 0 1> | <0 1 0> | 301.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 163.7 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 301.9 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 1> | 180.2 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 301.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 75.5 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 -1> | 144.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 -1> | 144.7 |
SiC (mp-8062) | <1 1 1> | <0 1 0> | 301.9 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 301.9 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 301.9 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 226.4 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 301.9 |
Cu (mp-30) | <1 1 1> | <0 1 1> | 180.2 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 75.5 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 301.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 163.7 |
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) | 0.6510 | 0.067 | 3 |
La2Ti3O9 (mp-770454) | 0.6215 | 0.083 | 3 |
CrPO4 (mp-767021) | 0.6602 | 0.064 | 3 |
V4As2O13 (mp-32447) | 0.6111 | 0.004 | 3 |
V4P2O13 (mp-768034) | 0.5714 | 0.019 | 3 |
Co5P4(HO2)10 (mp-743741) | 0.3417 | 0.013 | 4 |
AlP2H5O9 (mp-721876) | 0.4943 | 0.016 | 4 |
ZnPH3O5 (mp-707311) | 0.4931 | 0.011 | 4 |
Ca5As4(HO2)10 (mp-24436) | 0.4645 | 0.001 | 4 |
Mn5P4(HO2)10 (mp-744430) | 0.4404 | 0.003 | 4 |
NaScP2(HO4)2 (mp-779682) | 0.3924 | 0.008 | 5 |
LiMnP2HO7 (mp-780113) | 0.4664 | 0.067 | 5 |
LiVP2(HO4)2 (mp-850751) | 0.2313 | 0.018 | 5 |
LiMnPH2O5 (mp-763846) | 0.4724 | 0.044 | 5 |
Li2FeP4(H4O5)4 (mp-763722) | 0.4709 | 0.015 | 5 |
KLiMnP3HO10 (mp-764313) | 0.5218 | 0.046 | 6 |
InBP2H5NO9 (mp-752709) | 0.6135 | 0.000 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.6136 | 0.000 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.5072 | 0.015 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.5948 | 0.012 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6302 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P H O |
Final Energy/Atom-6.6431 eV |
Corrected Energy-401.2086 eV
-401.2086 eV = -372.0119 eV (uncorrected energy) - 22.4733 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)