Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.858 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPH6NO4 + InPO4 |
Band Gap3.911 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 246.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 251.7 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 234.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 251.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 85.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 143.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 164.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 164.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 257.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 251.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 251.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 246.2 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 260.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 246.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 257.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 246.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 257.6 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 260.2 |
BN (mp-984) | <1 1 1> | <1 1 -1> | 241.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 246.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 257.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 246.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 85.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 251.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 257.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 240.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 246.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 143.9 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 143.9 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 257.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 83.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 173.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 257.6 |
C (mp-66) | <1 1 1> | <1 0 -1> | 86.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 164.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 164.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 246.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 246.2 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 143.9 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 251.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 246.2 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 143.9 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 257.6 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 164.2 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 85.9 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 246.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 164.2 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 257.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 143.9 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 164.2 |
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 |
---|---|---|---|
Ti7Cr12O48 (mp-853216) | 0.7335 | 0.084 | 3 |
ReHg2O5 (mp-667291) | 0.7215 | 0.000 | 3 |
Cr3(FeO6)2 (mvc-7922) | 0.7345 | 0.031 | 3 |
LiCr3O8 (mp-772513) | 0.6663 | 0.044 | 3 |
LiP4WO12 (mp-763451) | 0.6363 | 0.061 | 4 |
LiNi(PO3)4 (mp-863917) | 0.5466 | 0.078 | 4 |
LiP2WO8 (mp-763483) | 0.6375 | 0.057 | 4 |
Li3Mo4P5O24 (mp-705470) | 0.5277 | 0.022 | 4 |
LiMo2P3O13 (mp-32080) | 0.5701 | 0.022 | 4 |
Cr19O48 (mp-850874) | 0.7322 | 0.097 | 2 |
Fe2CuAs2(HO5)2 (mp-764827) | 0.5652 | 0.283 | 5 |
Mn2P2H7NO10 (mp-776862) | 0.5363 | 0.053 | 5 |
Al2P2H9NO11 (mp-23819) | 0.5779 | 0.009 | 5 |
Fe2P2H9NO11 (mp-541027) | 0.5679 | 0.013 | 5 |
CdH18Se4(N2O7)2 (mp-722467) | 0.5382 | 0.116 | 5 |
InBP2H5NO9 (mp-752709) | 0.5761 | 0.000 | 6 |
FeBP2H5NO9 (mp-766957) | 0.6394 | 0.005 | 6 |
VBP2H5NO9 (mp-25798) | 0.6580 | 0.000 | 6 |
AlBP2H5NO9 (mp-24757) | 0.5966 | 0.000 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.6937 | 0.012 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d P H N O |
Final Energy/Atom-6.0214 eV |
Corrected Energy-456.0158 eV
-456.0158 eV = -433.5425 eV (uncorrected energy) - 22.4733 eV (MP Anion 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)