material
Li3Fe8(BO3)8
ID:
mp-764741
DOI:
10.17188/1295253
Final Magnetic Moment36.814 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-2.286 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.132 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. |
Density3.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2B4O7 + Fe3BO5 + Fe2O3 + Li3B7O12 |
Band Gap1.303 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 |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
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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
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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) | <1 0 0> | <0 0 1> | 143.2 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 238.7 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 191.0 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 334.2 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 295.0 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 177.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 238.7 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 286.4 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 286.4 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 238.7 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 286.4 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 143.2 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 286.4 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 189.2 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 191.0 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 334.2 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 143.2 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 334.2 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 334.2 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 334.2 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 143.2 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 286.4 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 238.7 |
| GaSe (mp-1943) | <0 0 1> | <0 1 0> | 236.0 |
| GaSe (mp-1943) | <1 0 1> | <1 1 -1> | 213.2 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 143.2 |
| BN (mp-984) | <1 0 0> | <0 1 1> | 268.9 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 334.2 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 295.0 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 177.0 |
| SiC (mp-7631) | <1 1 0> | <0 0 1> | 238.7 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.7 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 236.0 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 238.7 |
| C (mp-66) | <1 0 0> | <0 0 1> | 191.0 |
| C (mp-66) | <1 1 0> | <0 1 0> | 295.0 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 238.7 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 143.2 |
| GaP (mp-2490) | <1 1 0> | <0 1 0> | 177.0 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 286.4 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 238.7 |
| PbSe (mp-2201) | <1 1 0> | <0 0 1> | 286.4 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 177.0 |
| SiC (mp-11714) | <1 1 1> | <0 1 1> | 268.9 |
| Ga2O3 (mp-886) | <1 0 -1> | <0 1 1> | 268.9 |
| Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 295.0 |
| Si (mp-149) | <1 1 0> | <0 1 0> | 177.0 |
| CdSe (mp-2691) | <1 1 0> | <0 0 1> | 286.4 |
| C (mp-48) | <1 0 0> | <0 1 1> | 268.9 |
| C (mp-48) | <1 0 1> | <0 0 1> | 334.2 |
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 |
|---|---|---|---|
| Li6B4O9 (mp-768875) | 0.6243 | 0.063 | 3 |
| Li6B4O9 (mp-1020024) | 0.7309 | 0.000 | 3 |
| Li3Fe8(BO3)8 (mp-764750) | 0.1760 | 0.068 | 4 |
| LiFe2(BO3)2 (mp-764749) | 0.1754 | 0.788 | 4 |
| Li3Fe8(BO3)8 (mp-764621) | 0.1429 | 0.066 | 4 |
| LiFe2(BO3)2 (mp-764589) | 0.1737 | 0.899 | 4 |
| Li3Fe8(BO3)8 (mp-764535) | 0.1558 | 0.067 | 4 |
| Li4Mn2Fe(BO3)4 (mp-767650) | 0.7468 | 0.319 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv B O |
Final Energy/Atom-7.0994 eV |
Corrected Energy-343.9917 eV
-343.9917 eV = -305.2728 eV (uncorrected energy) - 21.8640 eV (MP Advanced Correction) - 16.8550 eV (MP Anion 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)