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-2.747 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgTi4(PO4)6 + Mg3(PO4)2 + SbPO4 |
Band Gap1.213 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> | 205.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 274.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 176.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.6 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 189.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 274.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 205.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 274.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 205.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 274.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 274.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 205.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 68.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 68.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 274.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 205.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 68.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 274.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 176.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 176.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 205.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 274.2 |
C (mp-66) | <1 1 1> | <1 0 0> | 176.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 274.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 205.7 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 274.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 205.7 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 274.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 68.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 274.2 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 274.2 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 274.2 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 205.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 274.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 68.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 205.7 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 274.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 274.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 205.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 68.6 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 274.2 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 68.6 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 68.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 176.2 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 205.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 274.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 274.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VPO4 (mp-861584) | 0.5636 | 0.079 | 3 |
MnPO4 (mp-504382) | 0.5603 | 0.070 | 3 |
FePO4 (mp-773675) | 0.5629 | 0.045 | 3 |
TiPO4 (mp-779587) | 0.5619 | 0.077 | 3 |
Na2Mo2O7 (mp-25774) | 0.5540 | 0.000 | 3 |
Fe5Te(PO4)6 (mp-771352) | 0.4775 | 0.410 | 4 |
TiMn(PO4)2 (mp-773171) | 0.4852 | 0.015 | 4 |
CdMoPO6 (mp-565194) | 0.4798 | 0.087 | 4 |
VNi5(PO4)6 (mp-771180) | 0.4928 | 0.080 | 4 |
CdMoPO6 (mp-619330) | 0.4779 | 0.087 | 4 |
TiZnSb(PO4)3 (mvc-8965) | 0.0425 | 0.090 | 5 |
CaTiBi(PO4)3 (mvc-8867) | 0.3737 | 0.102 | 5 |
TiZnBi(PO4)3 (mvc-8911) | 0.1864 | 0.110 | 5 |
MgTiBi(PO4)3 (mvc-8925) | 0.1970 | 0.100 | 5 |
TiZnAg(PO4)3 (mvc-8854) | 0.3981 | 0.096 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6613 | 0.080 | 6 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.7056 | 0.095 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6577 | 1.367 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6739 | 0.001 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.6576 | 0.081 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ti_pv Sb P O |
Final Energy/Atom-7.2363 eV |
Corrected Energy-277.3616 eV
-277.3616 eV = -260.5066 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)