Final Magnetic Moment5.008 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-2.580 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density3.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 |
Band Gap1.675 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 102.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 135.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.5 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 112.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 90.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 135.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 225.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 225.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 205.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 90.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 112.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 225.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 224.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 224.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 271.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 180.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 135.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 225.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 135.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 271.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 225.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 271.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 271.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 135.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 225.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 135.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 135.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 225.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 135.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 180.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 45.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 191.1 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 135.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 271.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 112.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 316.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 102.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 180.7 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 224.3 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 224.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 316.2 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 205.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 45.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 135.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 271.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 225.9 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 205.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 90.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 225.9 |
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 |
---|---|---|---|
Li2FeF4 (mp-777588) | 0.4383 | 0.316 | 3 |
VGeO3 (mp-769968) | 0.4416 | 0.038 | 3 |
Li2SO4 (mp-558382) | 0.4448 | 0.055 | 3 |
AlPdO3 (mp-776116) | 0.4574 | 0.156 | 3 |
MgGeO3 (mp-4819) | 0.4562 | 0.000 | 3 |
LiVSiO4 (mp-767555) | 0.0771 | 0.002 | 4 |
LiMnSiO4 (mp-780325) | 0.1670 | 0.049 | 4 |
LiVSiO4 (mp-767075) | 0.1453 | 0.002 | 4 |
LiFeSiO4 (mp-762643) | 0.1382 | 0.042 | 4 |
LiCoSiO4 (mp-762888) | 0.1796 | 0.079 | 4 |
Fe21O32 (mp-698578) | 0.6800 | 0.195 | 2 |
Fe5O8 (mp-543082) | 0.6553 | 0.163 | 2 |
Al2O3 (mp-7048) | 0.5394 | 0.009 | 2 |
Al2O3 (mp-2254) | 0.6759 | 0.017 | 2 |
Ga2O3 (mp-886) | 0.5155 | 0.000 | 2 |
Li7Mn7P6(O8F)3 (mp-763896) | 0.4672 | 0.022 | 5 |
Li7V7P6(O8F)3 (mp-763895) | 0.4595 | 0.131 | 5 |
Li7Fe7P6(O8F)3 (mp-997551) | 0.4307 | 0.219 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.5280 | 0.000 | 5 |
Li3Mn2P2(O4F)2 (mp-763234) | 0.5636 | 0.024 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.7062 | 0.008 | 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-6.8733 eV |
Corrected Energy-637.4082 eV
Uncorrected energy = -577.3602 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 12.0 atoms) = -27.0720 eV
Corrected energy = -637.4082 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)