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-2.617 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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 Gap2.924 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 206.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 223.5 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 177.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 31.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 167.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 265.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 319.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 287.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 223.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 191.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 76.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 152.0 |
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> | 278.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 223.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 94.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 88.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 265.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 282.6 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 76.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 223.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 265.9 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 282.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 55.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 351.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 152.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 137.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 223.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 351.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 152.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 256.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 152.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 287.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 287.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 223.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 159.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 255.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 282.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 63.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 319.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 319.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 319.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 287.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 228.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 255.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 191.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 159.6 |
BN (mp-984) | <1 1 1> | <1 0 1> | 304.0 |
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 |
---|---|---|---|
Li3AsO4 (mp-9197) | 0.1797 | 0.000 | 3 |
Li3CrO4 (mp-770632) | 0.1823 | 0.000 | 3 |
Li3VS4 (mp-755642) | 0.2014 | 0.037 | 3 |
Li3VO4 (mp-19219) | 0.2029 | 0.000 | 3 |
Li3PO4 (mp-13725) | 0.2019 | 0.000 | 3 |
Li2CoSiO4 (mp-764957) | 0.0746 | 0.015 | 4 |
Li2SiNiO4 (mp-861603) | 0.0839 | 0.026 | 4 |
Li2CuSiO4 (mp-758708) | 0.1030 | 0.068 | 4 |
Li2CoSiO4 (mp-767128) | 0.1039 | 0.004 | 4 |
Li2MnSiO4 (mp-768020) | 0.0871 | 0.020 | 4 |
ZnP2 (mp-2782) | 0.4670 | 0.000 | 2 |
MgO (mp-775808) | 0.5136 | 0.086 | 2 |
ZnP2 (mp-11025) | 0.4686 | 0.000 | 2 |
FeO (mp-781777) | 0.4676 | 0.463 | 2 |
BC7 (mp-1080030) | 0.4942 | 0.249 | 2 |
Sn (mp-949028) | 0.6165 | 0.030 | 1 |
Si (mp-971662) | 0.6138 | 0.064 | 1 |
Si (mp-971661) | 0.5663 | 0.082 | 1 |
C (mp-1078845) | 0.5489 | 0.266 | 1 |
C (mp-1080826) | 0.5778 | 0.299 | 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-6.6123 eV |
Corrected Energy-233.7618 eV
-233.7618 eV = -211.5932 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)