Final Magnetic Moment4.000 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-2.630 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2FeSiO4 |
Band Gap3.121 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
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%)
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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> | 206.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 256.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 32.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 288.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 54.7 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 280.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 321.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 164.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 263.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 288.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 160.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 224.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 256.8 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 253.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 75.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 288.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 274.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 224.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 54.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 288.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 321.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 160.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 224.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 87.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 317.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 263.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 218.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 160.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 224.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 263.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 288.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 263.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 256.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 253.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 273.6 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 253.7 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 303.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 353.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 256.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 253.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 218.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 256.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 151.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 96.3 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 206.1 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 253.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 137.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 280.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 64.2 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 253.7 |
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 |
---|---|---|---|
Na3VO4 (mp-780545) | 0.2725 | 0.000 | 3 |
Na3AsO4 (mp-756044) | 0.2659 | 0.000 | 3 |
Li3VO4 (mp-583094) | 0.3331 | 0.003 | 3 |
Li3PO4 (mp-13725) | 0.2133 | 0.000 | 3 |
Li3PS4 (mp-1097036) | 0.3291 | 0.016 | 3 |
Li2CoSiO4 (mp-763309) | 0.1405 | 0.007 | 4 |
Li2SiNiO4 (mp-767851) | 0.0943 | 0.018 | 4 |
Li2MnSiO4 (mp-763876) | 0.0961 | 0.000 | 4 |
Li2CoSiO4 (mp-763512) | 0.1870 | 0.021 | 4 |
Li2CuSiO4 (mp-758758) | 0.1259 | 0.065 | 4 |
CdP2 (mp-913) | 0.5669 | 0.000 | 2 |
ZnP2 (mp-2782) | 0.5710 | 0.000 | 2 |
ZnP2 (mp-680550) | 0.5817 | 0.190 | 2 |
ZnP2 (mp-11025) | 0.5729 | 0.000 | 2 |
CdP2 (mp-12112) | 0.5665 | 0.000 | 2 |
Si (mp-16220) | 0.6381 | 0.339 | 1 |
Si (mp-971661) | 0.4993 | 0.082 | 1 |
C (mp-1078845) | 0.6391 | 0.266 | 1 |
C (mp-1080826) | 0.6354 | 0.299 | 1 |
Si (mp-1095269) | 0.6197 | 0.096 | 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-6.6257 eV |
Corrected Energy-234.1920 eV
-234.1920 eV = -212.0233 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 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)