material
Li9Fe4(SiO5)4
ID:
mp-762768
DOI:
10.17188/1292898
Final Magnetic Moment17.007 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.391 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.094 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. |
Density2.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + Li2SiO3 + Fe2O3 + O2 |
Band Gap0.000 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 0 0> | 272.7 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 225.3 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 90.9 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 366.1 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 86.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 28.2 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 140.8 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 309.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 95.2 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 56.3 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 190.4 |
| InAs (mp-20305) | <1 1 1> | <0 1 1> | 258.0 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 197.1 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 90.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 90.9 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 112.6 |
| LiF (mp-1138) | <1 1 1> | <1 0 1> | 285.6 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 181.8 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 366.1 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 366.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 253.5 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 197.1 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 81.1 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 197.1 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 140.8 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 197.1 |
| Al (mp-134) | <1 1 1> | <1 1 1> | 251.1 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 112.6 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 81.1 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 84.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 197.1 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 90.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 140.8 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 225.3 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 95.2 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 90.9 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 90.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 272.7 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 197.1 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 251.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 253.5 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 281.6 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 253.5 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 197.1 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 281.6 |
| Te2W (mp-22693) | <0 1 0> | <0 1 1> | 258.0 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 337.9 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 309.8 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 285.6 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 272.7 |
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 |
|---|---|---|---|
| Li3(FeO2)4 (mp-763689) | 0.4340 | 0.115 | 3 |
| Be(GaO2)2 (mp-676950) | 0.4333 | 0.108 | 3 |
| Zn2SiO4 (mp-1020636) | 0.4854 | 0.052 | 3 |
| Be(GaO2)2 (mp-757917) | 0.4694 | 0.000 | 3 |
| Li4P2O7 (mp-28450) | 0.4839 | 0.000 | 3 |
| Li3Fe2(SiO4)2 (mp-762786) | 0.1925 | 0.038 | 4 |
| Li3Si2(NiO4)2 (mp-774070) | 0.2077 | 0.083 | 4 |
| Li3Fe2(SiO4)2 (mp-850922) | 0.2102 | 0.069 | 4 |
| Li3Co2(SiO4)2 (mp-762851) | 0.2228 | 0.055 | 4 |
| Li3Fe2(SiO4)2 (mp-767996) | 0.1903 | 0.039 | 4 |
| BN (mp-1077506) | 0.5623 | 0.301 | 2 |
| Ge3N4 (mp-672289) | 0.6594 | 0.000 | 2 |
| Cr3N4 (mp-1014369) | 0.6694 | 0.123 | 2 |
| Si3N4 (mp-2245) | 0.6611 | 0.000 | 2 |
| Ti3N4 (mp-1080190) | 0.6363 | 0.121 | 2 |
| Be3Fe4Si3SO12 (mp-627398) | 0.6254 | 0.000 | 5 |
| YAl6Si18(N15O)2 (mp-677127) | 0.6120 | 0.092 | 5 |
| Li4Ga3Si3IO12 (mp-557112) | 0.6206 | 0.000 | 5 |
| Li4Ga3Si3BrO12 (mp-556649) | 0.6319 | 0.000 | 5 |
| YAl6Si30(N15O)3 (mp-677140) | 0.6299 | 0.084 | 5 |
| Na2Li2Al3Si3ClO12 (mp-43030) | 0.5955 | 0.004 | 6 |
| C (mp-568410) | 0.5739 | 0.506 | 1 |
| C (mp-1008374) | 0.6325 | 0.437 | 1 |
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-6.3493 eV |
Corrected Energy-259.9007 eV
-259.9007 eV = -234.9229 eV (uncorrected energy) - 14.0458 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)