Final Magnetic Moment5.000 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-2.578 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density2.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 |
Band Gap2.911 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 MauguinP6422 [181] |
HallP 64 2c (0 0 1) |
Point Group622 |
Crystal Systemhexagonal |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 1> | 164.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 127.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 164.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 104.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 164.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 127.8 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 164.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 127.8 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 127.8 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 104.0 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 255.6 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 104.0 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 127.8 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 104.0 |
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 |
---|---|---|---|
Na2CrO4 (mp-764193) | 0.5373 | 0.018 | 3 |
Li4P2O7 (mp-554577) | 0.5543 | 0.000 | 3 |
Zn2SiO4 (mp-1020721) | 0.5477 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.5405 | 0.052 | 3 |
Li2SO4 (mp-4556) | 0.5474 | 0.000 | 3 |
LiFeSiO4 (mp-763734) | 0.1789 | 0.037 | 4 |
LiVSiO4 (mp-775185) | 0.1685 | 0.092 | 4 |
LiCoPO4 (mp-766726) | 0.1924 | 0.320 | 4 |
LiVSiO4 (mp-767059) | 0.2361 | 0.084 | 4 |
LiCoSiO4 (mp-762904) | 0.1648 | 0.264 | 4 |
GaTe (mp-542812) | 0.6273 | 0.003 | 2 |
CuP10 (mp-606644) | 0.6908 | 0.000 | 2 |
GaTe (mp-10009) | 0.7095 | 0.000 | 2 |
SiP (mp-2798) | 0.6207 | 0.000 | 2 |
SiAs (mp-1863) | 0.6043 | 0.000 | 2 |
Na4Ga3Si3ClO12 (mp-23656) | 0.6588 | 0.000 | 5 |
Na4Ga3Si3BrO12 (mp-23659) | 0.6820 | 0.000 | 5 |
Zn3GaB6PO12 (mp-39215) | 0.6589 | 0.000 | 5 |
Li4Mn3P3O12F (mp-762779) | 0.6488 | 0.068 | 5 |
Li4Fe3P3O12F (mp-762712) | 0.6350 | 0.057 | 5 |
Na4BeAlSi4ClO12 (mp-23151) | 0.7493 | 0.000 | 6 |
Na4BeAlSi4ClO12 (mp-42508) | 0.7493 | 0.046 | 6 |
Na8BeAl4Si7(ClO12)2 (mp-42583) | 0.6723 | 0.053 | 6 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6069 | 0.003 | 6 |
Na8BeAl4Si7(BrO12)2 (mp-43188) | 0.7219 | 0.041 | 6 |
C (mp-568410) | 0.7384 | 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-6.8705 eV |
Corrected Energy-637.1741 eV
Uncorrected energy = -577.1261 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 = -637.1741 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)