Final Magnetic Moment0.044 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.352 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.223 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + LiPO3 |
Band Gap1.065 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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 1 0> | <0 1 0> | 108.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 191.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 108.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 108.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 129.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 287.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 287.2 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 258.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 287.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 217.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 -1> | 159.3 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 214.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 287.2 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 258.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 287.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 191.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 214.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 108.8 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 287.2 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 217.7 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 129.0 |
Ga2O3 (mp-886) | <1 1 1> | <1 1 1> | 167.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 191.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 108.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 287.2 |
WS2 (mp-224) | <0 0 1> | <0 1 -1> | 159.3 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 217.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 191.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 129.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 108.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 108.8 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 1> | 258.0 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 217.7 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 108.8 |
CsI (mp-614603) | <1 1 0> | <0 1 1> | 258.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 287.2 |
Si (mp-149) | <1 1 0> | <0 1 1> | 129.0 |
ZnO (mp-2133) | <1 0 0> | <1 1 -1> | 191.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 191.5 |
C (mp-48) | <1 0 1> | <0 1 -1> | 159.3 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 287.2 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 214.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 -1> | 159.3 |
CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 129.0 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 95.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 287.2 |
TiO2 (mp-390) | <1 1 0> | <0 1 -1> | 159.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 108.8 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 1> | 129.0 |
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 |
---|---|---|---|
Co3(P2O7)2 (mp-767437) | 0.4780 | 0.178 | 3 |
Li2VF6 (mp-764375) | 0.6065 | 0.042 | 3 |
CrPO4 (mp-540463) | 0.6087 | 0.700 | 3 |
Mn3P3O13 (mvc-10609) | 0.6255 | 0.045 | 3 |
Ni3P3O11 (mp-585435) | 0.6438 | 0.129 | 3 |
LiMnP2O7 (mp-850265) | 0.2004 | 0.189 | 4 |
Li5Mn4(P2O7)4 (mp-850261) | 0.4737 | 0.222 | 4 |
LiFeP2O7 (mp-850176) | 0.4193 | 0.227 | 4 |
LiFeP2O7 (mp-850161) | 0.4716 | 0.052 | 4 |
Li5Mn9(P2O7)8 (mp-540023) | 0.4682 | 0.201 | 4 |
LiCo2P4H3O16 (mp-762653) | 0.6596 | 0.141 | 5 |
LiMn2P2H5O11 (mp-780864) | 0.6613 | 0.224 | 5 |
LiMnPH2O5 (mp-763846) | 0.6171 | 0.249 | 5 |
LiMnPO4F (mp-763235) | 0.6657 | 0.567 | 5 |
Li2V3P4H4O19 (mp-850740) | 0.6864 | 0.059 | 5 |
K3Li5Al6Si10(O5F)6 (mp-735910) | 0.7173 | 0.453 | 6 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.5712 | 0.738 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-6.8915 eV |
Corrected Energy-659.2250 eV
-659.2250 eV = -606.4500 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 13.4468 eV (MP Advanced 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)