material
LiFe(Si2O5)2
ID:
mp-867531
Final Magnetic Moment3.002 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-2.879 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.114 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. |
Density2.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 + SiO2 |
Band Gap3.340 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 MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 329.6 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 206.0 |
| AlN (mp-661) | <1 0 1> | <1 0 -1> | 181.6 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 252.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 123.6 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 289.9 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 206.0 |
| AlN (mp-661) | <0 0 1> | <0 1 1> | 289.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 288.4 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 247.2 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 316.2 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 212.7 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 181.6 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 316.2 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 181.6 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 206.0 |
| CdS (mp-672) | <1 0 1> | <0 1 1> | 96.6 |
| CdS (mp-672) | <1 1 1> | <1 0 -1> | 302.7 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 82.4 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 174.8 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 87.4 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 206.0 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 164.8 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 329.6 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 123.6 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 206.0 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 123.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 206.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 288.4 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 288.4 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 329.6 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 206.0 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 247.2 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 189.7 |
| CdS (mp-672) | <1 0 0> | <0 1 1> | 289.9 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 206.0 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 288.4 |
| Te2W (mp-22693) | <0 1 1> | <1 0 1> | 175.8 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 164.8 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 181.6 |
| YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 252.9 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 164.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 87.9 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 164.8 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 164.8 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 189.7 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 329.6 |
| SiC (mp-7631) | <1 0 1> | <1 0 -1> | 242.2 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 189.7 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 206.0 |
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) | 0.4888 | 0.000 | 3 |
| P4N6O (mp-531317) | 0.6136 | 0.011 | 3 |
| LiAl(Si2O5)2 (mp-6442) | 0.2128 | 0.000 | 4 |
| LiFe(SiO3)2 (mp-863885) | 0.4869 | 0.071 | 4 |
| LiFe2(SiO4)2 (mp-780871) | 0.5701 | 0.115 | 4 |
| LiSi4NiO10 (mp-766753) | 0.0945 | 0.101 | 4 |
| LiTi(Si2O5)2 (mp-757716) | 0.1183 | 0.057 | 4 |
| P3N5 (mp-567907) | 0.4826 | 0.000 | 2 |
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-7.3663 eV |
Corrected Energy-253.9720 eV
Uncorrected energy = -235.7200 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -253.9720 eV
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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)