material
LiFeSiO4
ID:
mp-762644
DOI:
10.17188/1292808
Final Magnetic Moment15.000 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-2.591 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density2.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Fe2O3 |
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 MauguinP6422 [181] |
HallP 64 2c (0 0 1) |
Point Group622 |
Crystal Systemhexagonal |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.5 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.5 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 127.5 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 25.5 |
| AlN (mp-661) | <1 0 0> | <1 1 1> | 233.9 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 229.6 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 204.1 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 204.1 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 178.5 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 280.6 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 306.1 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 114.1 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 212.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 306.1 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 197.7 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 141.3 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 153.0 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.8 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 263.6 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 282.7 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 141.3 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 331.6 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 329.5 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 331.6 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 102.0 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 263.6 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 178.5 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 280.6 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 178.5 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 127.5 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 306.1 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 76.5 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 329.5 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 331.6 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 76.5 |
| Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 282.7 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 229.6 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 204.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 306.1 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 102.0 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 331.6 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 229.6 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 306.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 102.0 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 331.6 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 204.1 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 329.5 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 331.6 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 141.3 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 131.8 |
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 |
|---|---|---|---|
| LiAlSiO4 (mp-6327) | 0.0780 | 0.008 | 4 |
| LiAlSiO4 (mp-6326) | 0.1562 | 0.006 | 4 |
| LiCoSiO4 (mp-763516) | 0.1027 | 0.078 | 4 |
| LiCoPO4 (mp-761709) | 0.1072 | 0.066 | 4 |
| LiVSiO4 (mp-767059) | 0.0955 | 0.090 | 4 |
| VO2 (mp-636921) | 0.6463 | 0.492 | 2 |
| SiP (mp-2798) | 0.5912 | 0.000 | 2 |
| SiAs (mp-1863) | 0.6050 | 0.000 | 2 |
| VO2 (mp-636976) | 0.6796 | 0.493 | 2 |
| SiP2 (mp-9996) | 0.6854 | 0.000 | 2 |
| Li2WS4 (mp-867695) | 0.4701 | 0.036 | 3 |
| Tl3AsO4 (mp-15573) | 0.5524 | 0.000 | 3 |
| Li2WS4 (mp-753195) | 0.4890 | 0.031 | 3 |
| Tl3PO4 (mp-5709) | 0.5990 | 0.000 | 3 |
| Na2CrO4 (mp-764193) | 0.5098 | 0.019 | 3 |
| Na4Ga3Si3BrO12 (mp-23659) | 0.5425 | 0.000 | 5 |
| Na4Ga3Si3ClO12 (mp-23656) | 0.5414 | 0.000 | 5 |
| Na4Al3Ge3IO12 (mp-23651) | 0.5456 | 0.000 | 5 |
| Na4Ga3Si3IO12 (mp-40226) | 0.5214 | 0.000 | 5 |
| Be3Cd4Si3SeO12 (mp-16793) | 0.5604 | 0.000 | 5 |
| Na3Al3Si3AgBrO12 (mp-43068) | 0.6439 | 0.000 | 6 |
| Na8BeAl4Si7(ClO12)2 (mp-42583) | 0.4663 | 0.053 | 6 |
| Na8BeAl4Si7(BrO12)2 (mp-43188) | 0.4853 | 0.039 | 6 |
| Na4BeAlSi4ClO12 (mp-23151) | 0.6710 | 0.000 | 6 |
| Na4BeAlSi4ClO12 (mp-42508) | 0.5239 | 0.045 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points14 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Si O |
Final Energy/Atom-6.8758 eV |
Corrected Energy-161.0190 eV
-161.0190 eV = -144.3925 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 8.1990 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)