Li2Mn2O14P4
Li2Mn2O14P4 has a DFT band gap of 0.09–1.73 eV across 44 reported structures in 9 space groups; its lowest-energy polymorph is monoclinic (C2/c (No. 15)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li2Mn2O14P4, 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.
0.09–1.73 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.
44
3 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2Mn2O14P4, 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/c (No. 15) | monoclinic | 1.24 | 0.0000 | -7.705 | 3.14 |
| P-1 (No. 2) | triclinic | 1.34 | 0.0026 | -7.703 | 3.01 |
| C2 (No. 5) | monoclinic | 1.09 | 0.0031 | -7.702 | 3.23 |
| P21/c (No. 14) | monoclinic | 1.30 | 0.0056 | -7.700 | 2.89 |
| P1 (No. 1) | triclinic | 0.91 | 0.0060 | -7.699 | 2.95 |
| P-1 (No. 2) | triclinic | 1.72 | 0.0106 | -7.695 | 2.98 |
| P21/c (No. 14) | monoclinic | 1.19 | 0.0107 | -7.694 | 2.96 |
| P21/c (No. 14) | monoclinic | 1.42 | 0.0138 | -7.691 | 3.12 |
| Pc (No. 7) | monoclinic | 0.91 | 0.0170 | -7.688 | 2.98 |
| P1 (No. 1) | triclinic | 1.14 | 0.0171 | -7.688 | 2.85 |
| P21/c (No. 14) | monoclinic | 1.27 | 0.0171 | -7.688 | 3.30 |
| P21/c (No. 14) | monoclinic | 1.01 | 0.0192 | -7.686 | 3.17 |
Reference
Frequently Asked Questions
Common questions about Li2Mn2O14P4, answered from cross-validated data.
What is the band gap of Li2Mn2O14P4?
Li2Mn2O14P4 has a DFT-computed band gap of 0.09–1.73 eV across 44 reported structures.
More questions
Is Li2Mn2O14P4 a metal, semiconductor, or insulator?
With a band gap up to 1.73 eV it is a semiconductor.
Is Li2Mn2O14P4 thermodynamically stable?
Yes — Li2Mn2O14P4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li2Mn2O14P4?
The lowest-energy reported polymorph of Li2Mn2O14P4 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of Li2Mn2O14P4?
The computed density of the ground-state structure of Li2Mn2O14P4 is 3.14 g/cm³.
How many polymorphs of Li2Mn2O14P4 are known?
44 structures of Li2Mn2O14P4 are reported across 3 databases, spanning 9 distinct space groups.
What elements does Li2Mn2O14P4 contain?
Li2Mn2O14P4 contains Li, Mn, O, and P (4 elements).
Where does the data for Li2Mn2O14P4 come from?
Li2Mn2O14P4 data is cross-referenced from materials_project.
Explore
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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