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-2.688 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.516 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. |
Density2.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2FeSiO4 + Fe2SiO4 + SiO2 |
Band Gap0.284 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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 0 0> | 272.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 234.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 234.2 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 286.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 234.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 272.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 181.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 286.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 90.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 312.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 286.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 90.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 139.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 286.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 312.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 234.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 95.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 234.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 312.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 156.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 156.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 234.2 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 234.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 234.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 286.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 234.2 |
BN (mp-984) | <0 0 1> | <1 1 1> | 186.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 90.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 272.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 286.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 272.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 78.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 234.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 312.2 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 -1> | 286.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 78.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 78.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 234.2 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 90.8 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 156.1 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 90.8 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 139.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 156.1 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 312.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 312.2 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 -1> | 286.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 156.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 312.2 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 -1> | 286.7 |
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 |
---|---|---|---|
Li2Ti2O5 (mp-772972) | 0.5197 | 0.051 | 3 |
LiPO3 (mp-557189) | 0.5104 | 0.001 | 3 |
Zn3(PO4)2 (mp-557920) | 0.4704 | 0.000 | 3 |
Fe3(SiO4)2 (mp-850744) | 0.4928 | 0.104 | 3 |
Li4P2O7 (mp-1020666) | 0.5499 | 0.620 | 3 |
Li2Mn2(SiO3)3 (mp-849428) | 0.1810 | 0.077 | 4 |
Li2Co2(SiO3)3 (mp-763399) | 0.1775 | 0.069 | 4 |
Li2Ni(PO4)2 (mp-705031) | 0.3032 | 0.196 | 4 |
Li2Co2(SiO3)3 (mp-763406) | 0.3417 | 0.077 | 4 |
Na2Zn5(PO4)4 (mp-560934) | 0.3527 | 0.000 | 4 |
CeSe2 (mp-1080359) | 0.6472 | 0.507 | 2 |
Li3BePCO7 (mp-771341) | 0.7366 | 0.051 | 5 |
KLiZnP2O7 (mp-554164) | 0.5740 | 0.000 | 5 |
SrAl2SiN2O3 (mp-554390) | 0.6665 | 0.003 | 5 |
NaLi2B(PO4)2 (mp-1020646) | 0.6932 | 0.000 | 5 |
Cs2Li2B2P4O15 (mp-1019606) | 0.7344 | 0.000 | 5 |
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-6.6172 eV |
Corrected Energy-466.2788 eV
Uncorrected energy = -423.4988 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Composition-based energy adjustment (-2.256 eV/atom x 8.0 atoms) = -18.0480 eV
Corrected energy = -466.2788 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)