Final Magnetic Moment40.000 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-2.505 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. |
Density3.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeP2O7 |
Band Gap1.557 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 152.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 109.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 109.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.5 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 259.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 94.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 158.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 284.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 -1> | 167.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 109.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 284.2 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 212.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 259.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 284.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 284.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 284.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 109.6 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 284.2 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 219.2 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 158.5 |
GaP (mp-2490) | <1 1 0> | <1 0 -1> | 129.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 109.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 109.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 109.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 109.6 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 -1> | 259.8 |
Ga2O3 (mp-886) | <1 1 1> | <1 1 -1> | 167.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 189.5 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 158.5 |
C (mp-48) | <1 0 1> | <1 0 1> | 158.5 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 284.2 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 212.2 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 189.5 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 158.5 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 158.5 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 189.5 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 212.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 158.5 |
CaF2 (mp-2741) | <1 1 0> | <1 0 -1> | 129.9 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 189.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 189.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 -1> | 129.9 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 212.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 94.7 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 109.6 |
CsI (mp-614603) | <1 1 0> | <1 0 -1> | 259.8 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 -1> | 129.9 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 109.6 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 -1> | 129.9 |
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 |
---|---|---|---|
Li5Fe4(P2O7)4 (mp-849560) | 0.3522 | 0.058 | 4 |
LiMnP2O7 (mp-850459) | 0.3314 | 0.080 | 4 |
LiMnP2O7 (mp-849692) | 0.2792 | 0.075 | 4 |
LiFeP2O7 (mp-849550) | 0.3343 | 0.093 | 4 |
LiFeP2O7 (mp-850165) | 0.2163 | 0.087 | 4 |
MnSiO3 (mp-647680) | 0.6257 | 0.307 | 3 |
Co3(P2O7)2 (mp-767437) | 0.6191 | 0.049 | 3 |
Mn4Si4O13 (mp-767874) | 0.6424 | 0.070 | 3 |
Cr4Si4O13 (mp-768078) | 0.6677 | 0.074 | 3 |
Li2Cr2O7 (mp-770862) | 0.7028 | 0.033 | 3 |
LiMnPO4F (mp-763235) | 0.6172 | 0.029 | 5 |
LiMn2P2(O4F)2 (mp-763273) | 0.6200 | 0.047 | 5 |
Li3Fe2P2(CO7)2 (mp-770153) | 0.6146 | 0.044 | 5 |
Li3Fe2P2(CO7)2 (mp-770207) | 0.5640 | 0.041 | 5 |
Li3Fe2P2(CO7)2 (mp-770292) | 0.5568 | 0.042 | 5 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.6672 | 0.422 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7386 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points4 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P O |
Final Energy/Atom-6.8758 eV |
Corrected Energy-666.2666 eV
-666.2666 eV = -605.0744 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 21.8640 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)