material
Li2Fe(SiO3)2
ID:
mp-767964
DOI:
10.17188/1298075
Final Magnetic Moment8.000 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-2.791 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiO2 + Li2FeSiO4 |
Band Gap3.314 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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
Crystal Systemorthorhombic |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 154.4 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 325.7 |
| CdS (mp-672) | <0 0 1> | <1 0 1> | 154.4 |
| CdS (mp-672) | <1 1 0> | <0 1 1> | 150.7 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 217.1 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 217.1 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 140.6 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 140.6 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 217.1 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 217.1 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 271.4 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 271.4 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 271.4 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 217.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 140.6 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 217.1 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 325.7 |
| MgO (mp-1265) | <1 1 0> | <1 0 1> | 154.4 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 325.7 |
| C (mp-66) | <1 0 0> | <0 0 1> | 217.1 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 1> | 150.7 |
| KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 108.6 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 271.4 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 54.3 |
| LaF3 (mp-905) | <1 0 1> | <0 1 0> | 140.6 |
| LaF3 (mp-905) | <1 1 0> | <0 0 1> | 271.4 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 325.7 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 325.7 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 217.1 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 271.4 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 271.4 |
| Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 325.7 |
| Au (mp-81) | <1 1 0> | <0 0 1> | 217.1 |
| WS2 (mp-224) | <1 0 0> | <0 0 1> | 325.7 |
| WS2 (mp-224) | <1 0 1> | <0 0 1> | 325.7 |
| ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 54.3 |
| ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 271.4 |
| ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 217.1 |
| ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 271.4 |
| YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 154.4 |
| YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 162.9 |
| YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 54.3 |
| CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 162.9 |
| CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 217.1 |
| CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 162.9 |
| TiO2 (mp-390) | <0 0 1> | <1 0 0> | 144.5 |
| MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 271.4 |
| ZnO (mp-2133) | <0 0 1> | <0 0 1> | 325.7 |
| LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 54.3 |
| LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 140.6 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Li2Mn(SiO3)2 (mp-850110) | 0.0985 | 0.014 | 4 |
| Li2Co(SiO3)2 (mp-763391) | 0.1495 | 0.012 | 4 |
| Li2Si2NiO6 (mp-765434) | 0.3978 | 0.049 | 4 |
| Li5Co2(SiO5)2 (mp-849671) | 0.3868 | 0.103 | 4 |
| Li9Fe4(SiO5)4 (mp-762768) | 0.3991 | 0.094 | 4 |
| Zn4B6O13 (mp-4812) | 0.4477 | 0.000 | 3 |
| Co4B6O13 (mp-19343) | 0.4482 | 0.000 | 3 |
| Li4P2O7 (mp-28450) | 0.4292 | 0.000 | 3 |
| Li4P2O7 (mp-554577) | 0.4573 | 0.000 | 3 |
| Ca4Al6O13 (mp-7531) | 0.4533 | 0.014 | 3 |
| Zn3GaB6PO12 (mp-39215) | 0.4663 | 0.000 | 5 |
| Na4Al3Ge3ClO12 (mp-559286) | 0.5745 | 0.000 | 5 |
| Be3Cd4Si3SO12 (mp-17493) | 0.5674 | 0.000 | 5 |
| Be3Fe4Si3SO12 (mp-19309) | 0.5641 | 0.166 | 5 |
| Be3Fe4Si3SO12 (mp-627398) | 0.5069 | 0.000 | 5 |
| Na3Al3Si3AgBrO12 (mp-43068) | 0.6778 | 0.000 | 6 |
| Na8BeAl4Si7(ClO12)2 (mp-42583) | 0.6754 | 0.053 | 6 |
| Na2Li2Al3Si3ClO12 (mp-43030) | 0.3890 | 0.002 | 6 |
| Na4BeAlSi4ClO12 (mp-23151) | 0.6828 | 0.000 | 6 |
| Na4BeAlSi4ClO12 (mp-42508) | 0.6347 | 0.045 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points32 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Si O |
Final Energy/Atom-6.9545 eV |
Corrected Energy-166.8917 eV
-166.8917 eV = -152.9983 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 5.4660 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- supplementary compounds from MIT matgen database
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)