material
LiFe(SiO3)2
ID:
mp-863885
DOI:
10.17188/1309966
Final Magnetic Moment20.001 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-2.757 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 + SiO2 |
Band Gap3.230 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 MauguinC2221 [20] |
HallC 2c 2 |
Point Group222 |
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%)
X-Ray Absorption Spectra
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.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 1 0> | <0 1 0> | 106.5 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 112.7 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 106.5 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 112.7 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 212.9 |
| Te2W (mp-22693) | <0 1 0> | <0 1 1> | 160.8 |
| Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 160.8 |
| SiC (mp-7631) | <1 1 0> | <0 1 1> | 160.8 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 112.7 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 112.7 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 120.5 |
| TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 112.7 |
| NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 120.5 |
| SiC (mp-11714) | <1 1 0> | <0 1 0> | 106.5 |
| MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 155.0 |
| CdSe (mp-2691) | <1 1 0> | <0 1 1> | 160.8 |
| C (mp-48) | <1 0 0> | <1 1 0> | 155.0 |
| SiC (mp-8062) | <1 1 0> | <0 1 1> | 160.8 |
| TiO2 (mp-390) | <1 0 1> | <0 0 1> | 120.5 |
| ZnO (mp-2133) | <0 0 1> | <1 0 0> | 112.7 |
| ZnO (mp-2133) | <1 1 0> | <0 0 1> | 120.5 |
| GaSb (mp-1156) | <1 1 0> | <0 1 1> | 160.8 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 120.5 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 212.9 |
| InAs (mp-20305) | <1 1 0> | <0 1 1> | 160.8 |
| BN (mp-984) | <1 0 0> | <1 1 0> | 155.0 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 112.7 |
| Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 1> | 160.8 |
| GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 212.9 |
| TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 106.5 |
| TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 212.9 |
| PbSe (mp-2201) | <1 1 0> | <0 1 1> | 160.8 |
| BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 112.7 |
| SiC (mp-11714) | <1 0 0> | <1 1 0> | 155.0 |
| YAlO3 (mp-3792) | <1 0 0> | <0 1 1> | 160.8 |
| TiO2 (mp-390) | <1 0 0> | <1 0 0> | 112.7 |
| TiO2 (mp-390) | <1 1 0> | <0 1 0> | 106.5 |
| ZnTe (mp-2176) | <1 1 0> | <0 1 1> | 160.8 |
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 |
|---|---|---|---|
| P4N6O (mp-28950) | 0.5385 | 0.000 | 3 |
| Li2Si2O5 (mp-3552) | 0.5803 | 0.006 | 3 |
| Li2Si2O5 (mp-4117) | 0.5069 | 0.000 | 3 |
| SiGeO3 (mp-769171) | 0.6198 | 0.106 | 3 |
| P4N6O (mp-531317) | 0.6252 | 0.011 | 3 |
| LiFe(Si2O5)2 (mp-861468) | 0.4869 | 0.009 | 4 |
| LiFe2(SiO4)2 (mp-780871) | 0.4235 | 0.106 | 4 |
| LiSi4NiO10 (mp-766753) | 0.4780 | 0.053 | 4 |
| LiSi2BO6 (mp-556531) | 0.4349 | 0.000 | 4 |
| LiTi(Si2O5)2 (mp-757716) | 0.4655 | 0.062 | 4 |
| SiO2 (mp-557723) | 0.5701 | 0.275 | 2 |
| CeSe2 (mp-1080308) | 0.6790 | 0.531 | 2 |
| P3N5 (mp-567907) | 0.4572 | 0.000 | 2 |
| SiO2 (mp-556464) | 0.6812 | 0.241 | 2 |
| CeSe2 (mp-1080373) | 0.5847 | 0.531 | 2 |
| NaAl3Tl2(SiO4)3 (mp-677233) | 0.6784 | 0.070 | 5 |
| K6Al11Si13Ag5O48 (mp-686585) | 0.6739 | 0.171 | 5 |
| Na3CaAl4Si8ClO24 (mp-684921) | 0.7460 | 0.011 | 6 |
Calculation Summary
Structure Optimization
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-7.1453 eV |
Corrected Energy-313.5983 eV
-313.5983 eV = -285.8114 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 10.9320 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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)