Final Magnetic Moment0.000 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-2.510 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density3.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToInPO4 + In(PO3)3 |
Band Gap3.403 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 -1> | 156.4 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 156.4 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 174.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 174.1 |
SiC (mp-11714) | <1 0 0> | <1 0 -1> | 156.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 -1> | 156.4 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 135.3 |
CaF2 (mp-2741) | <1 1 0> | <0 1 0> | 174.1 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 174.1 |
TiO2 (mp-390) | <1 1 0> | <1 0 -1> | 156.4 |
CsI (mp-614603) | <1 1 0> | <0 1 0> | 174.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 -1> | 156.4 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 133.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Dy2P4O13 (mp-779420) | 0.3391 | 0.027 | 3 |
Mn4(P2O7)3 (mp-779338) | 0.3274 | 0.223 | 3 |
Ho2P4O13 (mp-779147) | 0.3512 | 0.024 | 3 |
Co4(P2O7)3 (mp-778880) | 0.3143 | 0.122 | 3 |
Fe4(P2O7)3 (mp-578661) | 0.3429 | 0.007 | 3 |
Fe3SiP5O19 (mp-578775) | 0.4683 | 0.014 | 4 |
Si2Mo4P6O25 (mp-579613) | 0.4333 | 0.000 | 4 |
LiMn2(PO3)5 (mp-31961) | 0.4585 | 0.039 | 4 |
ZnSn(PO3)4 (mvc-1726) | 0.4268 | 0.053 | 4 |
CaP4WO12 (mvc-2240) | 0.4718 | 0.151 | 4 |
Na2Nb18Tl7(PO8)9 (mp-690200) | 0.5804 | 0.000 | 5 |
K2Nb6Ag(PO8)3 (mp-686747) | 0.5614 | 0.000 | 5 |
LiMnP2HO7 (mp-773554) | 0.5730 | 0.027 | 5 |
LiFeP2HO7 (mp-781683) | 0.5758 | 0.020 | 5 |
CaTiAg(PO4)3 (mvc-8845) | 0.5250 | 0.059 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.6873 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.7123 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.6711 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.7054 | 0.014 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.6872 | 0.081 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d P O |
Final Energy/Atom-6.7885 eV |
Corrected Energy-900.7621 eV
-900.7621 eV = -841.7698 eV (uncorrected energy) - 58.9924 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)