Li4Mn2O14P4
Li4Mn2O14P4 has a DFT band gap of 0.67–4.35 eV across 30 reported structures in 11 space groups; its lowest-energy polymorph is monoclinic (P21/c (No. 14)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li4Mn2O14P4, 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.
0.67–4.35 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
30
3 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li4Mn2O14P4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 4.35 | 0.0000 | -7.542 | 2.91 |
| P21 (No. 4) | monoclinic | 4.27 | 0.0066 | -7.535 | 2.71 |
| P-1 (No. 2) | triclinic | 4.31 | 0.0067 | -7.535 | 2.77 |
| P1 (No. 1) | triclinic | 3.99 | 0.0181 | -7.524 | 2.73 |
| P-1 (No. 2) | triclinic | 4.28 | 0.0203 | -7.521 | 2.89 |
| P21/c (No. 14) | monoclinic | 3.75 | 0.0216 | -7.520 | 2.83 |
| C2/c (No. 15) | monoclinic | 3.17 | 0.0240 | -7.518 | 2.51 |
| P21/c (No. 14) | monoclinic | 4.11 | 0.0251 | -7.517 | 2.82 |
| P21/c (No. 14) | monoclinic | 3.73 | 0.0294 | -7.512 | 2.79 |
| P-1 (No. 2) | triclinic | 4.13 | 0.0332 | -7.509 | 2.83 |
| C2/c (No. 15) | monoclinic | 4.23 | 0.0372 | -7.505 | 2.69 |
| P1 (No. 1) | triclinic | 0.67 | 0.0375 | -7.504 | 2.82 |
Reference
Frequently Asked Questions
Common questions about Li4Mn2O14P4, answered from cross-validated data.
What is the band gap of Li4Mn2O14P4?
Li4Mn2O14P4 has a DFT-computed band gap of 0.67–4.35 eV across 30 reported structures.
More questions
Is Li4Mn2O14P4 a metal, semiconductor, or insulator?
With a wide band gap up to 4.35 eV it is an insulator / wide-band-gap material.
Is Li4Mn2O14P4 thermodynamically stable?
Yes — Li4Mn2O14P4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li4Mn2O14P4?
The lowest-energy reported polymorph of Li4Mn2O14P4 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Li4Mn2O14P4?
The computed density of the ground-state structure of Li4Mn2O14P4 is 2.91 g/cm³.
How many polymorphs of Li4Mn2O14P4 are known?
30 structures of Li4Mn2O14P4 are reported across 3 databases, spanning 11 distinct space groups.
What elements does Li4Mn2O14P4 contain?
Li4Mn2O14P4 contains Li, Mn, O, and P (4 elements).
Where does the data for Li4Mn2O14P4 come from?
Li4Mn2O14P4 data is cross-referenced from materials_project.
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Related Compounds
Other Olivine Phosphate Cathodes 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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