Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.087 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density2.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + SiO2 |
Band Gap5.225 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 MauguinPbcm [57] |
Hall-P 2c 2b |
Point Groupmmm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 209.0 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 205.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 209.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 328.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 298.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 179.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 59.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 268.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 124.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 328.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 298.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 209.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 298.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 209.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 238.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 209.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 238.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 205.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 196.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 158.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 328.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 328.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 358.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 298.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 249.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 328.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 209.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 149.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 121.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 268.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 328.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 268.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 209.0 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 205.7 |
Al (mp-134) | <1 1 0> | <0 1 1> | 205.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | 196.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 268.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 209.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 205.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 358.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 298.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 328.5 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 298.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 328.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 89.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 149.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 179.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 238.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 149.3 |
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 |
---|---|---|---|
Na2Ti2O5 (mp-781948) | 0.4532 | 0.013 | 3 |
Li2Ge2O5 (mp-7998) | 0.5167 | 0.000 | 3 |
Li2Si2O5 (mp-3552) | 0.4073 | 0.006 | 3 |
Li2Si2O5 (mp-4117) | 0.5393 | 0.000 | 3 |
Li2Ti2O5 (mp-772049) | 0.5743 | 0.030 | 3 |
LiFeSi3O8 (mp-761459) | 0.5162 | 0.033 | 4 |
LiFe(SiO3)2 (mp-778685) | 0.5171 | 0.034 | 4 |
LiFe2(SiO4)2 (mp-762762) | 0.5353 | 0.115 | 4 |
LiFeSi3O8 (mp-765961) | 0.5042 | 0.246 | 4 |
LiFeSi3O8 (mp-765881) | 0.3724 | 0.227 | 4 |
Na8Al11Si13(AgO16)3 (mp-690919) | 0.7208 | 0.213 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Si O |
Final Energy/Atom-7.2372 eV |
Corrected Energy-367.0513 eV
-367.0513 eV = -347.3872 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction)
|
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)