Final Magnetic Moment0.684 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-2.904 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.107 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. |
Density3.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi5(PO5)4 + TiP2O7 + TiNb(PO4)3 + NbP |
Band Gap0.001 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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 272.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 68.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 204.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 204.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 68.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 272.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 204.5 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 191.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 272.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 204.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 272.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 204.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 204.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 272.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 204.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 272.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 272.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 204.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 272.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 272.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 68.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 204.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 204.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 272.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 272.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 191.1 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 272.7 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 68.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 204.5 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 272.7 |
Si (mp-149) | <1 1 1> | <0 0 1> | 204.5 |
Au (mp-81) | <1 1 1> | <0 0 1> | 204.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 272.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 68.2 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 272.7 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 272.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 272.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 191.1 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 272.7 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 68.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 68.2 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 272.7 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 204.5 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 191.1 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 272.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 272.7 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 178.5 |
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 |
---|---|---|---|
MnPO4 (mp-773411) | 0.3791 | 0.344 | 3 |
VPO4 (mp-861584) | 0.2988 | 0.079 | 3 |
FePO4 (mp-773675) | 0.3650 | 0.045 | 3 |
TiPO4 (mp-779587) | 0.2626 | 0.077 | 3 |
Fe7(PO5)4 (mp-690584) | 0.4204 | 0.070 | 3 |
FeNi(PO4)2 (mp-780106) | 0.2539 | 0.058 | 4 |
Ti5V(PO4)6 (mp-772584) | 0.2278 | 0.077 | 4 |
NbNi5(PO4)6 (mp-772455) | 0.2570 | 0.087 | 4 |
Ti5Cr(PO4)6 (mp-776640) | 0.2355 | 0.090 | 4 |
Ti5Ni(PO4)6 (mp-778504) | 0.2400 | 0.122 | 4 |
VO2 (mvc-6918) | 0.7075 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6683 | 0.387 | 2 |
V3CrNi2(PO4)6 (mp-769422) | 0.2580 | 0.007 | 5 |
Fe3CuNi2(PO4)6 (mp-767442) | 0.2583 | 0.056 | 5 |
CrFe3Ni2(PO4)6 (mp-850902) | 0.2601 | 1.089 | 5 |
NbFe3Ni2(PO4)6 (mp-776895) | 0.2618 | 0.025 | 5 |
MgTaTi(PO4)3 (mvc-8853) | 0.2519 | 0.128 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5987 | 0.080 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5854 | 0.028 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6095 | 1.367 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.4470 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5611 | 0.015 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Nb_pv P O |
Final Energy/Atom-8.0133 eV |
Corrected Energy-304.9666 eV
Uncorrected energy = -288.4786 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -304.9666 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)