Final Magnetic Moment0.001 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-2.823 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi5(PO5)4 + Ni3(PO4)2 + TiO2 |
Band Gap3.089 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 335.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 213.2 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 219.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 275.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 275.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 239.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 143.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 165.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 239.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 191.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 333.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 239.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 239.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 335.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 275.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 275.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 275.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 191.7 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 239.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 95.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 220.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 220.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 335.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 335.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 277.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 275.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 275.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 275.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 95.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 220.5 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 330.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 275.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 110.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 292.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 0 1> | 190.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 220.5 |
C (mp-66) | <1 1 1> | <0 1 0> | 191.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 219.1 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 335.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 191.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 292.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 165.4 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 239.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 220.5 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 73.0 |
LaF3 (mp-905) | <1 1 0> | <1 0 1> | 95.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 146.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 335.4 |
LaF3 (mp-905) | <1 1 1> | <1 1 1> | 106.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 275.6 |
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) | 0.3940 | 0.344 | 3 |
VPO4 (mp-861584) | 0.3617 | 0.079 | 3 |
MnPO4 (mp-504382) | 0.4205 | 0.070 | 3 |
CoPO4 (mp-510669) | 0.4208 | 0.197 | 3 |
TiPO4 (mp-779587) | 0.3693 | 0.077 | 3 |
Ti2Ni(PO5)2 (mp-772218) | 0.1763 | 0.029 | 4 |
Ti2Fe(PO5)2 (mp-565403) | 0.1000 | 0.000 | 4 |
V2Ni(PO5)2 (mp-566896) | 0.1976 | 0.000 | 4 |
MgTi2(PO5)2 (mp-561065) | 0.0353 | 0.000 | 4 |
Ti2Co(PO5)2 (mp-645060) | 0.0341 | 0.000 | 4 |
MgTiFe(PO4)3 (mvc-9177) | 0.2854 | 0.159 | 5 |
MgTiCo(PO4)3 (mvc-9190) | 0.2713 | 0.060 | 5 |
Ti3CoNi2(PO4)6 (mp-776907) | 0.2963 | 0.043 | 5 |
TiZnCo(PO4)3 (mvc-9168) | 0.2813 | 0.066 | 5 |
TiZnFe(PO4)3 (mvc-9176) | 0.2974 | 0.183 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5820 | 0.068 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5803 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5920 | 0.028 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.4407 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5858 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ti_pv Ni_pv P O |
Final Energy/Atom-7.6687 eV |
Corrected Energy-248.8836 eV
Uncorrected energy = -230.0616 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -248.8836 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)