Final Magnetic Moment35.091 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-2.882 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density3.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + LiScSiO4 + Fe2O3 + SiO2 |
Band Gap2.735 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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 -1> | 207.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 136.9 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 131.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 136.9 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 131.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 205.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 273.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 205.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 136.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 205.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 -1> | 263.3 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 -1> | 207.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 131.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 96.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 205.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 96.8 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 273.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 273.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 273.8 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 -1> | 207.5 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 273.8 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 136.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 136.9 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 273.8 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 205.4 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 -1> | 207.5 |
InSb (mp-20012) | <1 0 0> | <1 0 -1> | 131.7 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 273.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 290.3 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 136.9 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 193.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 136.9 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 205.4 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 205.4 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 290.3 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 205.4 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 205.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 -1> | 131.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 205.4 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 290.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 205.4 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 273.8 |
SrTiO3 (mp-4651) | <1 1 1> | <0 1 -1> | 207.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 273.8 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 273.8 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 290.3 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 273.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg17(SiO3)16 (mp-757674) | 0.4256 | 0.112 | 3 |
MgSiO3 (mp-5026) | 0.3734 | 0.007 | 3 |
CdSiO3 (mp-776023) | 0.2408 | 0.027 | 3 |
NaVO3 (mp-19083) | 0.4159 | 0.000 | 3 |
MnSiO3 (mp-25041) | 0.3745 | 0.016 | 3 |
LiGa(SiO3)2 (mp-6745) | 0.1478 | 0.041 | 4 |
LiCo(SiO3)2 (mp-767356) | 0.1299 | 0.063 | 4 |
LiFe(SiO3)2 (mp-510708) | 0.1081 | 0.008 | 4 |
LiV(SiO3)2 (mp-19043) | 0.1460 | 0.002 | 4 |
LiFe(SiO3)2 (mp-559892) | 0.1095 | 0.008 | 4 |
MoO2 (mvc-6944) | 0.6754 | 0.281 | 2 |
Li5Sc2Fe3(SiO3)10 (mp-775172) | 0.1181 | 0.005 | 5 |
Li2ScFe(SiO3)4 (mp-772338) | 0.0895 | 0.007 | 5 |
Li6ScFe5(SiO3)12 (mp-767482) | 0.0363 | 0.005 | 5 |
Li4ScFe3(SiO3)8 (mp-767448) | 0.0624 | 0.217 | 5 |
NaLi3Fe4(SiO3)8 (mp-775132) | 0.1842 | 0.262 | 5 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.5942 | 0.029 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5625 | 0.080 | 6 |
NaCaScZn(SiO3)4 (mp-684991) | 0.5820 | 0.019 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.5833 | 0.025 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5675 | 0.020 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Sc_sv Fe_pv Si O |
Final Energy/Atom-7.2864 eV |
Corrected Energy-635.7509 eV
-635.7509 eV = -582.9100 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 19.1310 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)