Final Magnetic Moment9.018 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-2.361 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density2.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Fe3(PO4)4 + LiFe(CO3)2 + FeCO3 + Li3PO4 |
Band Gap1.354 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 305.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 305.2 |
AlN (mp-661) | <0 0 1> | <1 -1 -1> | 222.0 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 207.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 263.4 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 244.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 197.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 144.2 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 296.0 |
CeO2 (mp-20194) | <1 1 1> | <1 -1 0> | 267.2 |
GaAs (mp-2534) | <1 0 0> | <1 -1 1> | 224.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 329.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 164.6 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 151.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 327.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 198.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 218.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 216.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 197.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 362.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 144.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 329.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 -1> | 296.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 327.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 296.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 216.4 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 1> | 224.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 329.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 144.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 224.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 215.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 296.3 |
CdS (mp-672) | <1 0 1> | <1 -1 1> | 299.7 |
CdS (mp-672) | <1 1 0> | <1 -1 1> | 149.9 |
CdS (mp-672) | <1 1 1> | <1 -1 0> | 200.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 218.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 258.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 296.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 230.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 263.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 172.5 |
Te2W (mp-22693) | <1 0 0> | <1 -1 -1> | 296.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 183.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 -1> | 207.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 -1> | 259.1 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 244.2 |
TePb (mp-19717) | <1 0 0> | <1 -1 -1> | 222.0 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 -1> | 296.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 331.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 183.1 |
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 |
---|---|---|---|
LiCoPO4 (mp-863861) | 0.7265 | 0.080 | 4 |
LiNiPO4 (mp-761988) | 0.6900 | 0.054 | 4 |
LiCoPO4 (mp-761702) | 0.6938 | 0.120 | 4 |
CoCu2(BO3)2 (mp-620325) | 0.7367 | 0.146 | 4 |
Li17Fe6(Si2O7)6 (mp-763810) | 0.7416 | 0.057 | 4 |
Li5Fe2P2(CO7)2 (mp-770133) | 0.3653 | 0.130 | 5 |
Li2CrPCO7 (mp-25504) | 0.4079 | 0.014 | 5 |
Li2NiPCO7 (mp-25611) | 0.4482 | 0.053 | 5 |
Li2VPCO7 (mp-25639) | 0.4260 | 0.029 | 5 |
Li2CuPCO7 (mp-25456) | 0.4440 | 0.034 | 5 |
Li12CoNi3P4(CO7)4 (mp-767857) | 0.6660 | 0.036 | 6 |
Li12VNi3P4(CO7)4 (mp-767733) | 0.6661 | 0.047 | 6 |
Li6VCoP2(CO7)2 (mp-767294) | 0.6536 | 0.056 | 6 |
Li6MnNiP2(CO7)2 (mp-767293) | 0.6668 | 0.046 | 6 |
Li6FeNiP2(CO7)2 (mp-767289) | 0.6703 | 0.041 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P C O |
Final Energy/Atom-6.7508 eV |
Corrected Energy-184.0683 eV
-184.0683 eV = -168.7702 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 5.4660 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)