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-2.614 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.217 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. |
Density3.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2FeSiO4 |
Band Gap2.993 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 208.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 222.9 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 177.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 31.8 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 283.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 55.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 286.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 152.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 167.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 266.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 286.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 222.9 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 256.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 191.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 76.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 286.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 152.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 222.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 55.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 278.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 334.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 159.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 222.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 94.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 88.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 222.8 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 76.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 222.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 266.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 286.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 228.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 254.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 138.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 222.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 350.3 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 266.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 152.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 254.7 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 256.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 152.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 95.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 254.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 138.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 63.7 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 254.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 55.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 31.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 127.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 69.3 |
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 |
---|---|---|---|
Li3AsO4 (mp-9197) | 0.2286 | 0.000 | 3 |
Li3CrO4 (mp-770632) | 0.2208 | 0.000 | 3 |
Li3VS4 (mp-755642) | 0.2443 | 0.037 | 3 |
Li3VO4 (mp-19219) | 0.2523 | 0.000 | 3 |
Li3PO4 (mp-13725) | 0.1458 | 0.000 | 3 |
Li2CoSiO4 (mp-764958) | 0.1083 | 0.014 | 4 |
Li2SiNiO4 (mp-861603) | 0.1024 | 0.106 | 4 |
Li2CoSiO4 (mp-763301) | 0.0919 | 0.000 | 4 |
Li2MnSiO4 (mp-849394) | 0.1000 | 0.005 | 4 |
Li2FeSiO4 (mp-763629) | 0.0640 | 0.004 | 4 |
ZnP2 (mp-2782) | 0.4714 | 0.000 | 2 |
ZnP2 (mp-680550) | 0.5168 | 0.190 | 2 |
ZnP2 (mp-11025) | 0.4730 | 0.000 | 2 |
FeO (mp-781777) | 0.5141 | 0.947 | 2 |
ZnP2 (mp-1392) | 0.5141 | 0.004 | 2 |
Si (mp-1079297) | 0.6232 | 0.072 | 1 |
Si (mp-971661) | 0.5225 | 0.080 | 1 |
C (mp-1078845) | 0.5462 | 0.266 | 1 |
C (mp-1080826) | 0.5748 | 0.299 | 1 |
Si (mp-1095269) | 0.6086 | 0.094 | 1 |
Explore more synthesis descriptions for materials of composition Li2FeSiO4.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Si O |
Final Energy/Atom-6.4084 eV |
Corrected Energy-225.0847 eV
Uncorrected energy = -205.0687 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -225.0847 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)