Li4Mn4O8
Li4Mn4O8 has a DFT band gap of 0.35–1.99 eV across 30 reported structures in 15 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 Li4Mn4O8, 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.
0.35–1.99 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
30
3 databases, 15 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li4Mn4O8, 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 | 1.15 | 0.0000 | -7.402 | 4.24 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0019 | -7.400 | 4.24 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0142 | -7.387 | 4.42 |
| Pmmn (No. 59) | orthorhombic | 0.35 | 0.0153 | -7.386 | 4.23 |
| Pmm2 (No. 25) | orthorhombic | 0.90 | 0.0153 | -7.386 | 4.02 |
| Cm (No. 8) | monoclinic | 1.27 | 0.0163 | -7.385 | 4.01 |
| Pnma (No. 62) | orthorhombic | 1.09 | 0.0176 | -7.384 | 4.31 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0209 | -7.381 | 4.17 |
| Cm (No. 8) | monoclinic | 1.49 | 0.0220 | -7.380 | 3.94 |
| C2/c (No. 15) | monoclinic | 1.66 | 0.0293 | -7.372 | 3.94 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0321 | -7.369 | 4.16 |
| Cc (No. 9) | monoclinic | 0.00 | 0.0355 | -7.366 | 3.99 |
Reference
Frequently Asked Questions
Common questions about Li4Mn4O8, answered from cross-validated data.
What is the band gap of Li4Mn4O8?
Li4Mn4O8 has a DFT-computed band gap of 0.35–1.99 eV across 30 reported structures.
More questions
Is Li4Mn4O8 a metal, semiconductor, or insulator?
With a band gap up to 1.99 eV it is a semiconductor.
Is Li4Mn4O8 thermodynamically stable?
Yes — Li4Mn4O8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li4Mn4O8?
The lowest-energy reported polymorph of Li4Mn4O8 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of Li4Mn4O8?
The computed density of the ground-state structure of Li4Mn4O8 is 4.24 g/cm³.
How many polymorphs of Li4Mn4O8 are known?
30 structures of Li4Mn4O8 are reported across 3 databases, spanning 15 distinct space groups.
What elements does Li4Mn4O8 contain?
Li4Mn4O8 contains Li, Mn, and O (3 elements).
Where does the data for Li4Mn4O8 come from?
Li4Mn4O8 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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