Final Magnetic Moment0.979 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 / Atom0.121 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. |
Density2.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 + SiO2 |
Band Gap3.194 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 314.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 157.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 167.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 314.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 236.0 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 190.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 167.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 236.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 236.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 238.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 167.4 |
Al (mp-134) | <1 1 1> | <1 0 1> | 167.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 314.7 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 238.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 236.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 314.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 190.0 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 190.0 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 238.9 |
SiC (mp-7631) | <1 1 1> | <0 1 0> | 238.9 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 238.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 314.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 314.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 167.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 236.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 167.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 314.7 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | 190.0 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 314.7 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 314.7 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 314.7 |
SrTiO3 (mp-4651) | <1 1 1> | <0 1 1> | 143.0 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 314.7 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 157.4 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 236.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 167.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 314.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 147.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 236.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 236.0 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 236.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 190.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 157.4 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 314.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 314.7 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 1> | 143.0 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 314.7 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 157.4 |
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 |
---|---|---|---|
Sn2Ge2O7 (mp-768877) | 0.6096 | 0.059 | 3 |
Cr4Si4O13 (mp-768078) | 0.6584 | 0.139 | 3 |
Mn(GeO3)2 (mvc-9216) | 0.6606 | 0.264 | 3 |
Fe(GeO3)2 (mvc-9284) | 0.6362 | 0.345 | 3 |
Mn5(P3O11)2 (mp-31954) | 0.6178 | 0.065 | 3 |
Li3Ti(Si2O5)3 (mp-757542) | 0.1700 | 0.055 | 4 |
Li3Cr(Si2O5)3 (mp-766678) | 0.2191 | 0.038 | 4 |
Li3Mn(Si2O5)3 (mp-761666) | 0.1132 | 0.129 | 4 |
Li3V(Si2O5)3 (mp-761583) | 0.1786 | 0.110 | 4 |
LiNiP2O7 (mp-32314) | 0.4847 | 0.062 | 4 |
Li4MnV3(P2O7)4 (mp-766112) | 0.7336 | 0.008 | 5 |
LiFeP2HO8 (mp-762277) | 0.7020 | 0.268 | 5 |
Li3MnV(P2O7)2 (mp-850951) | 0.7077 | 0.000 | 5 |
Li3VCr(P2O7)2 (mp-765133) | 0.7044 | 0.018 | 5 |
Li2V3P4H4O19 (mp-850740) | 0.7378 | 0.059 | 5 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.7125 | 0.738 | 6 |
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-7.1903 eV |
Corrected Energy-772.1020 eV
-772.1020 eV = -719.0326 eV (uncorrected energy) - 42.1374 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)