FLi2MnO2
FLi2MnO2 has a DFT band gap of 0.63–2.40 eV across 28 reported structures in 10 space groups; its lowest-energy polymorph is monoclinic (C2/m (No. 12)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for FLi2MnO2, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
0.63–2.40 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.007 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
28
3 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for FLi2MnO2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.40 | 0.0070 | -6.619 | 3.57 |
| P-1 (No. 2) | triclinic | 1.71 | 0.0070 | -6.619 | 3.55 |
| C2 (No. 5) | monoclinic | 1.09 | 0.0248 | -6.602 | 3.57 |
| C2/c (No. 15) | monoclinic | 2.40 | 0.0276 | -6.599 | 3.52 |
| C2/c (No. 15) | monoclinic | 2.21 | 0.0334 | -6.593 | 3.49 |
| Pnma (No. 62) | orthorhombic | 2.37 | 0.0363 | -6.590 | 3.49 |
| Immm (No. 71) | orthorhombic | 2.12 | 0.0365 | -6.590 | 3.49 |
| C2/c (No. 15) | monoclinic | 2.23 | 0.0424 | -6.584 | 3.21 |
| Pnma (No. 62) | orthorhombic | 2.22 | 0.0428 | -6.584 | 3.38 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0482 | -6.578 | 3.68 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0713 | -6.555 | 3.57 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0745 | -6.552 | 3.42 |
Reference
Frequently Asked Questions
Common questions about FLi2MnO2, answered from cross-validated data.
What is the band gap of FLi2MnO2?
FLi2MnO2 has a DFT-computed band gap of 0.63–2.40 eV across 28 reported structures.
More questions
Is FLi2MnO2 a metal, semiconductor, or insulator?
With a band gap up to 2.40 eV it is a semiconductor.
Is FLi2MnO2 thermodynamically stable?
FLi2MnO2 has a lowest energy above hull of 0.007 eV/atom (near hull (likely stable)).
What is the crystal structure of FLi2MnO2?
The lowest-energy reported polymorph of FLi2MnO2 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of FLi2MnO2?
The computed density of the ground-state structure of FLi2MnO2 is 3.57 g/cm³.
How many polymorphs of FLi2MnO2 are known?
28 structures of FLi2MnO2 are reported across 3 databases, spanning 10 distinct space groups.
What elements does FLi2MnO2 contain?
FLi2MnO2 contains F, Li, Mn, and O (4 elements).
Where does the data for FLi2MnO2 come from?
FLi2MnO2 data is cross-referenced from materials_project.
Explore
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
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