Final Magnetic Moment9.000 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-2.565 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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 + Li2FeSiO4 + Fe2O3 |
Band Gap1.687 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 73.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 287.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.8 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 172.6 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 287.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 136.8 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 57.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 91.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 172.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 136.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 236.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 331.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 142.0 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 172.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 169.3 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 57.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 91.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 136.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 251.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 47.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 172.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 219.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 182.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 287.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 136.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 227.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 273.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 251.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 210.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 146.0 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 167.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 136.8 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 167.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 287.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 167.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 253.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 230.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 273.5 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 167.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 227.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 136.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 287.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 142.0 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 227.9 |
Al (mp-134) | <1 1 0> | <0 1 1> | 251.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 331.4 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 136.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 287.6 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 230.1 |
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 |
---|---|---|---|
Li4P2O7 (mp-554577) | 0.5032 | 0.000 | 3 |
Zn2SiO4 (mp-1020721) | 0.5412 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.4228 | 0.052 | 3 |
MgSnO2 (mvc-133) | 0.5283 | 0.243 | 3 |
Li4P2O7 (mp-28450) | 0.4966 | 0.000 | 3 |
Li2Si2NiO6 (mp-765434) | 0.3694 | 0.038 | 4 |
Li3Fe2(SiO4)2 (mp-764102) | 0.3362 | 0.230 | 4 |
Li3Fe2(SiO4)2 (mp-778622) | 0.3835 | 0.092 | 4 |
Li2Co(SiO3)2 (mp-763443) | 0.3292 | 0.124 | 4 |
Li3Mn2(SiO4)2 (mp-780287) | 0.3788 | 0.215 | 4 |
Li3BePCO7 (mp-771341) | 0.7309 | 0.051 | 5 |
YAl6Si18(N15O)2 (mp-677127) | 0.7089 | 0.092 | 5 |
YAl6Si30(N15O)3 (mp-677140) | 0.7440 | 0.084 | 5 |
Li2PWO4F (mp-25728) | 0.7143 | 0.352 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.7041 | 0.003 | 6 |
C (mp-568410) | 0.7176 | 0.507 | 1 |
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-6.6991 eV |
Corrected Energy-223.1421 eV
-223.1421 eV = -200.9734 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)