material
Li3Fe2(CO3)4
ID:
mp-758565
Final Magnetic Moment0.997 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-1.766 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.269 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. |
Density2.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFe(CO3)2 + FeCO3 + Li2CO3 |
Band Gap1.253 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure and Density of States
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) | <1 1 0> | <0 1 0> | 341.0 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 227.3 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 164.7 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 138.6 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 247.0 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 284.2 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 207.9 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 138.6 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 69.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 284.2 |
| BN (mp-984) | <1 0 0> | <0 1 1> | 268.9 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 341.0 |
| LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 264.2 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 170.5 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 227.3 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 138.6 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 247.0 |
| Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 247.0 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 247.0 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 284.2 |
| KCl (mp-23193) | <1 1 0> | <1 0 -1> | 176.1 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 277.2 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 69.3 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 207.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 277.2 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 69.3 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 268.9 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 207.9 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 69.3 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 247.0 |
| TePb (mp-19717) | <1 1 0> | <1 0 -1> | 176.1 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 247.0 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 247.0 |
| SiC (mp-7631) | <0 0 1> | <1 0 -1> | 264.2 |
| LiTaO3 (mp-3666) | <1 1 1> | <1 0 -1> | 264.2 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 277.2 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 277.2 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 284.2 |
| TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 227.3 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 176.1 |
| C (mp-66) | <1 0 0> | <0 1 0> | 284.2 |
| C (mp-66) | <1 1 0> | <0 1 0> | 284.2 |
| GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 227.3 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 164.7 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 164.7 |
| Mg (mp-153) | <0 0 1> | <1 0 0> | 247.0 |
| GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 227.3 |
| Mg (mp-153) | <1 0 0> | <1 0 1> | 248.2 |
| Mg (mp-153) | <1 1 1> | <0 1 0> | 341.0 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 207.9 |
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 |
|---|---|---|---|
| K10Co4O9 (mp-690511) | 0.7440 | 0.000 | 3 |
| Li4B2O5 (mp-768884) | 0.7495 | 0.050 | 3 |
| Li6B4O9 (mp-768875) | 0.6945 | 0.063 | 3 |
| Bi25BO39 (mp-759766) | 0.7488 | 0.098 | 3 |
| LiCu2(CO3)2 (mp-753403) | 0.5910 | 0.025 | 4 |
| Li2Fe(CO3)2 (mp-762005) | 0.4977 | 0.240 | 4 |
| Li2Co(CO3)2 (mp-765128) | 0.4603 | 0.170 | 4 |
| Li3Co2(CO3)4 (mp-762889) | 0.2023 | 0.119 | 4 |
| Li6Cu(B2O5)2 (mp-556002) | 0.5867 | 0.054 | 4 |
| LiMnCO3F2 (mp-767660) | 0.5647 | 0.221 | 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 C O |
Final Energy/Atom-6.7683 eV |
Corrected Energy-312.0557 eV
-312.0557 eV = -284.2687 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)