Final Magnetic Moment0.062 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-2.673 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.310 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgTi4(PO4)6 + MgTi2(PO5)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 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 1 0> | 295.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 270.9 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 299.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 203.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 270.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 295.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 270.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 285.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 224.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 173.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 245.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 203.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 216.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 270.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 214.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 270.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 325.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 216.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 214.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 102.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 214.1 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 149.9 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 295.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 285.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 285.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 224.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 54.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 142.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 71.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 325.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 270.9 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 75.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 270.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 285.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 214.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 216.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 224.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 270.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 270.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 270.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 142.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 270.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 216.8 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 75.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 108.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 285.5 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 135.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaPO3 (mp-864891) | 0.5512 | 0.002 | 3 |
CdSiO3 (mp-560560) | 0.4867 | 0.000 | 3 |
V2P2O7 (mp-776066) | 0.5549 | 0.130 | 3 |
Cr4(PO4)3 (mp-31658) | 0.5376 | 0.100 | 3 |
Mn4(PO4)3 (mp-32010) | 0.5261 | 0.142 | 3 |
Li2V3(P2O7)2 (mp-765021) | 0.4551 | 0.044 | 4 |
LiMn3(PO4)3 (mp-771361) | 0.4609 | 0.114 | 4 |
Li2Fe3(P2O7)2 (mp-689958) | 0.4287 | 0.382 | 4 |
Mn3Zn(P2O7)2 (mvc-870) | 0.3898 | 0.067 | 4 |
MgFe3(P2O7)2 (mvc-898) | 0.4340 | 0.386 | 4 |
KCu3Ag(MoO4)4 (mp-699550) | 0.6309 | 0.019 | 5 |
NaLi7Fe8(SiO3)16 (mp-775490) | 0.6251 | 0.158 | 5 |
NaLi3Fe4(SiO3)8 (mp-775021) | 0.6299 | 0.103 | 5 |
SrTiZn(PO4)2 (mvc-2665) | 0.6022 | 0.184 | 5 |
SrMnZn(PO4)2 (mvc-2995) | 0.6407 | 0.022 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6936 | 0.080 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.7102 | 1.367 | 6 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.7225 | 0.075 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.7050 | 0.018 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.6747 | 0.081 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7074 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ti_pv P O |
Final Energy/Atom-7.5087 eV |
Corrected Energy-350.0461 eV
-350.0461 eV = -330.3820 eV (uncorrected energy) - 19.6641 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)