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-2.752 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.098 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgTi4(PO4)6 + BiPO4 + Mg3(PO4)2 |
Band Gap1.887 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 MauguinR3c [161] |
HallR 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 209.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 278.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 194.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 278.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 278.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 278.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 209.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 278.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 209.2 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 194.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 278.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 278.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 69.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 209.2 |
BN (mp-984) | <1 0 0> | <1 0 1> | 194.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 69.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 209.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 69.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 278.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 209.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 209.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 209.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 278.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 69.7 |
Si (mp-149) | <1 1 1> | <0 0 1> | 209.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 194.2 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 278.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 69.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 194.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 278.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 139.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 209.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 209.2 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 278.9 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 181.2 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 278.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 69.7 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 278.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 69.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 278.9 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 209.2 |
ZnTe (mp-2176) | <1 0 0> | <1 0 1> | 194.2 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 69.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 194.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 69.7 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VPO4 (mp-861584) | 0.6510 | 0.076 | 3 |
FeSO4 (mp-19254) | 0.6456 | 0.000 | 3 |
TiPO4 (mp-779587) | 0.6430 | 0.077 | 3 |
CrCdO4 (mp-19630) | 0.6277 | 0.012 | 3 |
Na2Mo2O7 (mp-25774) | 0.6127 | 0.000 | 3 |
Fe5Te(PO4)6 (mp-771352) | 0.5695 | 0.056 | 4 |
TiNi5(PO4)6 (mp-773434) | 0.5790 | 0.084 | 4 |
TiMn(PO4)2 (mp-773171) | 0.5767 | 0.015 | 4 |
CdMoPO6 (mp-565194) | 0.5720 | 0.000 | 4 |
CdMoPO6 (mp-619330) | 0.5735 | 0.000 | 4 |
TiZnSb(PO4)3 (mvc-8965) | 0.2133 | 0.090 | 5 |
MgTiSb(PO4)3 (mvc-8926) | 0.1970 | 0.083 | 5 |
CaTiBi(PO4)3 (mvc-8867) | 0.4837 | 0.099 | 5 |
TiZnBi(PO4)3 (mvc-8911) | 0.0664 | 0.107 | 5 |
TiZnAg(PO4)3 (mvc-8854) | 0.5044 | 0.095 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.7148 | 0.081 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.7065 | 0.513 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.7387 | 0.001 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.7223 | 0.081 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ti_pv Bi P O |
Final Energy/Atom-7.2283 eV |
Corrected Energy-277.0735 eV
-277.0735 eV = -260.2185 eV (uncorrected energy) - 16.8550 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)