Final Magnetic Moment1.000 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-2.700 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.227 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. |
Density2.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 + SiO2 |
Band Gap3.185 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 213.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 173.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 213.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 173.0 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 195.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 173.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 173.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 173.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 213.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 173.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 195.3 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 213.4 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 173.0 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 213.4 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 213.4 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 102.9 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 106.7 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 213.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 173.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 173.0 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 213.4 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 205.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 173.0 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 213.4 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 106.7 |
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 |
---|---|---|---|
Na2Ti2O5 (mp-781948) | 0.6494 | 0.013 | 3 |
Li2Si2O5 (mp-3552) | 0.6284 | 0.006 | 3 |
LiPO3 (mp-557189) | 0.6122 | 0.001 | 3 |
Fe3(SiO4)2 (mp-850744) | 0.4549 | 0.104 | 3 |
Li2Si3O7 (mp-555899) | 0.3724 | 0.002 | 3 |
LiFe2(SiO4)2 (mp-762762) | 0.4484 | 0.115 | 4 |
LiMn2(PO4)2 (mp-767855) | 0.5493 | 0.058 | 4 |
LiFe2(PO4)2 (mp-767221) | 0.5371 | 0.200 | 4 |
LiFeSi3O8 (mp-765961) | 0.5447 | 0.246 | 4 |
LiCo2(PO4)2 (mp-767959) | 0.5441 | 0.012 | 4 |
SrAl7Tl5Si5O24 (mp-677001) | 0.7455 | 0.201 | 5 |
KLiZnP2O7 (mp-554164) | 0.7082 | 0.000 | 5 |
SrAl2SiN2O3 (mp-554390) | 0.7345 | 0.003 | 5 |
Cs2Li2B2P4O15 (mp-1019606) | 0.6749 | 0.000 | 5 |
Na8Al11Si13(AgO16)3 (mp-690919) | 0.7338 | 0.213 | 5 |
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-7.1525 eV |
Corrected Energy-402.9401 eV
Uncorrected energy = -371.9321 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -402.9401 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)