Final Magnetic Moment0.996 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-2.634 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.187 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 + SiO2 |
Band Gap2.746 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 139.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 291.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 189.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 107.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 326.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 232.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 168.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 139.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 279.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 186.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 326.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 232.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 168.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 139.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 162.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 232.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 162.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 291.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 279.5 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 291.3 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 291.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 279.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 139.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 326.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 139.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 46.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 139.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 162.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 291.3 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 291.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 232.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 46.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 215.4 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 189.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 326.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 232.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 232.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 162.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 186.3 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 232.9 |
InSb (mp-20012) | <1 1 1> | <0 1 0> | 291.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 186.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 232.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 162.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 232.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 232.9 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 162.3 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 189.1 |
SiC (mp-11714) | <1 0 1> | <1 1 1> | 194.8 |
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 |
---|---|---|---|
FeSiO3 (mp-630331) | 0.3433 | 0.038 | 3 |
MgSiO3 (mp-3470) | 0.2914 | 0.006 | 3 |
CoSiO3 (mp-699575) | 0.2974 | 0.020 | 3 |
MgSiO3 (mp-5834) | 0.2656 | 0.026 | 3 |
MgSiO3 (mp-1020124) | 0.3108 | 0.028 | 3 |
MgMn(SiO3)2 (mvc-6876) | 0.1938 | 0.013 | 4 |
ZnCo(SiO3)2 (mvc-6879) | 0.1936 | 0.149 | 4 |
ZnCr(SiO3)2 (mvc-6877) | 0.2004 | 0.095 | 4 |
MnZn(SiO3)2 (mvc-6881) | 0.1900 | 0.042 | 4 |
ZnFe(SiO3)2 (mvc-6883) | 0.2094 | 0.051 | 4 |
CrO2 (mvc-11581) | 0.7144 | 0.351 | 2 |
VO2 (mp-777469) | 0.7107 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6908 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6370 | 0.387 | 2 |
NaLi7Fe8(SiO3)16 (mp-775490) | 0.3816 | 0.011 | 5 |
Li2MnV4NiO12 (mp-862462) | 0.4619 | 0.064 | 5 |
Li6ScFe5(SiO3)12 (mp-767482) | 0.4627 | 0.005 | 5 |
Li2MnV4FeO12 (mp-776234) | 0.4631 | 0.064 | 5 |
Li2MnV4NiO12 (mp-868654) | 0.4619 | 0.064 | 5 |
Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.6602 | 0.080 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6314 | 0.080 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6544 | 1.367 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6307 | 0.008 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6553 | 0.778 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6563 | 0.068 | 7 |
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-7.0307 eV |
Corrected Energy-613.4812 eV
Uncorrected energy = -562.4572 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-2.256 eV/atom x 8.0 atoms) = -18.0480 eV
Corrected energy = -613.4812 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)