Final Magnetic Moment4.000 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-2.850 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density2.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2FeSiO4 + SiO2 |
Band Gap3.082 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 286.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 295.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 212.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 208.9 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 265.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 267.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 323.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 295.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 132.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 161.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 212.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 286.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 171.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 283.6 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 265.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 215.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 334.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 334.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 286.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 161.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 269.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 125.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 250.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 136.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 208.9 |
Al (mp-134) | <1 0 0> | <0 1 0> | 334.3 |
Al (mp-134) | <1 1 0> | <0 1 0> | 250.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 107.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 229.1 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 267.7 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 334.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 215.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 286.3 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 199.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 229.1 |
C (mp-66) | <1 0 0> | <0 1 0> | 167.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 292.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 132.7 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 208.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 114.5 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 204.6 |
Mg (mp-153) | <1 1 0> | <1 0 -1> | 265.5 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 323.3 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 323.3 |
LaF3 (mp-905) | <1 1 1> | <0 0 1> | 107.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 286.3 |
PbS (mp-21276) | <1 1 0> | <1 0 -1> | 199.1 |
GaP (mp-2490) | <1 0 0> | <1 1 1> | 295.6 |
GaP (mp-2490) | <1 1 0> | <1 0 -1> | 132.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 286.3 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe4(PO4)3 (mp-704185) | 0.6646 | 0.101 | 3 |
Na2Ti2O5 (mp-773663) | 0.6561 | 0.055 | 3 |
Eu2Ge2O7 (mp-22828) | 0.6508 | 0.687 | 3 |
Sr(FeO2)2 (mp-31769) | 0.6344 | 0.000 | 3 |
Sr(GaO2)2 (mp-554923) | 0.6461 | 0.001 | 3 |
Li2CoSi3O8 (mp-764963) | 0.5028 | 0.070 | 4 |
MgBiAsO5 (mvc-5538) | 0.5328 | 0.095 | 4 |
Li2MnSi3O8 (mp-767695) | 0.4427 | 0.085 | 4 |
Li2Si3NiO8 (mp-767333) | 0.2645 | 0.083 | 4 |
Na2ZnSi3O8 (mp-6481) | 0.5470 | 0.000 | 4 |
KLiZnP2O7 (mp-554164) | 0.7017 | 0.000 | 5 |
Al12Si12Ag16S5O48 (mp-677726) | 0.7037 | 0.107 | 5 |
NaLi2B(PO4)2 (mp-1020646) | 0.5134 | 0.000 | 5 |
KMg3AlSi3(O5F)2 (mp-684841) | 0.5760 | 0.215 | 6 |
Na4BeAlSi4ClO12 (mp-23151) | 0.7216 | 0.000 | 6 |
Na3Al3Si3AgBrO12 (mp-43068) | 0.7479 | 0.000 | 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-7.1212 eV |
Corrected Energy-432.1914 eV
-432.1914 eV = -398.7861 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 10.9320 eV (MP Advanced Correction)
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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)