Final Magnetic Moment0.036 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.600 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 |
Band Gap3.105 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 MauguinCc [9] |
HallC 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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 164.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 164.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 164.3 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 164.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 177.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 177.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 164.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 177.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 164.3 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 164.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 177.7 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 177.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2SiO4 (mp-3789) | 0.4221 | 0.000 | 3 |
Be(GaO2)2 (mp-676950) | 0.3318 | 0.116 | 3 |
Zn2SiO4 (mp-1020594) | 0.3404 | 0.010 | 3 |
Be(GaO2)2 (mp-757917) | 0.3920 | 0.000 | 3 |
Li2BeF4 (mp-4622) | 0.4181 | 0.000 | 3 |
LiVSiO4 (mp-850501) | 0.0689 | 0.140 | 4 |
LiVSiO4 (mp-775350) | 0.0545 | 0.118 | 4 |
LiCoSiO4 (mp-762978) | 0.0794 | 0.140 | 4 |
LiFeSiO4 (mp-762925) | 0.0312 | 0.333 | 4 |
LiVSiO4 (mp-767463) | 0.1452 | 0.247 | 4 |
Ge3N4 (mp-672289) | 0.6309 | 0.000 | 2 |
Cr3N4 (mp-1014369) | 0.6106 | 0.164 | 2 |
Si3N4 (mp-2245) | 0.6189 | 0.000 | 2 |
CN2 (mp-1077595) | 0.5775 | 0.691 | 2 |
Ti3N4 (mp-1080190) | 0.5882 | 0.118 | 2 |
YAl6Si18(N15O)2 (mp-677127) | 0.5615 | 0.092 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.5153 | 0.000 | 5 |
Li4Al3Ge3IO12 (mp-557456) | 0.5591 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.5618 | 0.000 | 5 |
YAl6Si30(N15O)3 (mp-677140) | 0.5666 | 0.084 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.5091 | 0.003 | 6 |
C (mp-680372) | 0.6787 | 0.407 | 1 |
C (mp-568410) | 0.5662 | 0.507 | 1 |
C (mp-1008374) | 0.6481 | 0.437 | 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-6.8951 eV |
Corrected Energy-852.3167 eV
Uncorrected energy = -772.2527 eV
Composition-based energy adjustment (-0.687 eV/atom x 64.0 atoms) = -43.9680 eV
Composition-based energy adjustment (-2.256 eV/atom x 16.0 atoms) = -36.0960 eV
Corrected energy = -852.3167 eV
|
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)