Final Magnetic Moment1.175 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.694 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.353 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. |
Density3.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgTi2(PO5)2 + Mg3(PO4)2 + TiO2 + P |
Band Gap0.000 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 MauguinC2/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <1 0 0> | 169.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 169.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 240.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 320.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 253.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 169.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 253.6 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 253.6 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 253.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 240.0 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 160.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 169.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 240.0 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 84.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 253.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 320.0 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 160.0 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 169.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 160.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 160.0 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 240.0 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 320.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 160.0 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 80.0 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 253.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 84.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 80.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 320.0 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 160.0 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 320.0 |
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 |
---|---|---|---|
CdSeO4 (mp-779156) | 0.5443 | 0.001 | 3 |
CuSO4 (mp-20525) | 0.4935 | 0.000 | 3 |
NaPO3 (mp-558192) | 0.5250 | 0.006 | 3 |
MnSeO4 (mp-25050) | 0.5385 | 0.009 | 3 |
Mn4(PO4)3 (mp-32010) | 0.5099 | 0.142 | 3 |
Na4MoS3O14 (mp-565395) | 0.4810 | 0.000 | 4 |
Li2Ni3(P2O7)2 (mp-765858) | 0.5121 | 0.034 | 4 |
LiMn4(PO4)3 (mp-32021) | 0.5098 | 0.046 | 4 |
CaV2(PO4)2 (mvc-9882) | 0.4949 | 0.093 | 4 |
MgAg2P2O9 (mvc-9823) | 0.5104 | 0.113 | 4 |
SrTiZn(PO4)2 (mvc-2665) | 0.4908 | 0.184 | 5 |
SrMgMn(PO4)2 (mvc-2987) | 0.4648 | 0.018 | 5 |
SrMgCr(PO4)2 (mvc-3001) | 0.4750 | 0.026 | 5 |
SrMgFe(PO4)2 (mvc-3019) | 0.4307 | 0.015 | 5 |
SrZnFe(PO4)2 (mvc-3016) | 0.4771 | 0.137 | 5 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.6628 | 0.095 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6759 | 0.008 | 6 |
Na3Zn4P4H4NO16 (mp-772852) | 0.6074 | 0.005 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.6240 | 0.031 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.6715 | 0.102 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ti_pv P O |
Final Energy/Atom-7.4766 eV |
Corrected Energy-410.7679 eV
Uncorrected energy = -388.7839 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -410.7679 eV
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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)