Li3Mn3O12P3
Li3Mn3O12P3 has a DFT band gap of 0.10–3.77 eV across 84 reported structures in 27 space groups; its lowest-energy polymorph is orthorhombic (Pnma (No. 62)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li3Mn3O12P3, aggregated across 2 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.
0.10–3.77 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.
84
2 databases, 27 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li3Mn3O12P3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 3.41 | 0.0000 | -7.816 | 3.32 |
| Pca21 (No. 29) | orthorhombic | 3.51 | 0.0111 | -7.805 | 2.83 |
| Pna21 (No. 33) | orthorhombic | 3.77 | 0.0117 | -7.804 | 2.87 |
| Pc (No. 7) | monoclinic | 3.62 | 0.0118 | -7.804 | 2.80 |
| R3 (No. 146) | trigonal | 3.76 | 0.0122 | -7.804 | 2.89 |
| Pna21 (No. 33) | orthorhombic | 3.50 | 0.0140 | -7.802 | 2.80 |
| P21/c (No. 14) | monoclinic | 3.66 | 0.0141 | -7.802 | 2.85 |
| Cc (No. 9) | monoclinic | 3.57 | 0.0156 | -7.800 | 2.82 |
| I-4 (No. 82) | tetragonal | 3.60 | 0.0193 | -7.797 | 2.83 |
| Cmcm (No. 63) | orthorhombic | 3.48 | 0.0205 | -7.795 | 3.44 |
| Pnma (No. 62) | orthorhombic | 3.29 | 0.0231 | -7.793 | 3.43 |
| P31c (No. 159) | trigonal | 3.35 | 0.0242 | -7.792 | 3.23 |
Reference
Frequently Asked Questions
Common questions about Li3Mn3O12P3, answered from cross-validated data.
What is the band gap of Li3Mn3O12P3?
Li3Mn3O12P3 has a DFT-computed band gap of 0.10–3.77 eV across 84 reported structures.
More questions
Is Li3Mn3O12P3 a metal, semiconductor, or insulator?
With a wide band gap up to 3.77 eV it is an insulator / wide-band-gap material.
Is Li3Mn3O12P3 thermodynamically stable?
Yes — Li3Mn3O12P3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li3Mn3O12P3?
The lowest-energy reported polymorph of Li3Mn3O12P3 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Li3Mn3O12P3?
The computed density of the ground-state structure of Li3Mn3O12P3 is 3.32 g/cm³.
How many polymorphs of Li3Mn3O12P3 are known?
84 structures of Li3Mn3O12P3 are reported across 2 databases, spanning 27 distinct space groups.
What elements does Li3Mn3O12P3 contain?
Li3Mn3O12P3 contains Li, Mn, O, and P (4 elements).
Where does the data for Li3Mn3O12P3 come from?
Li3Mn3O12P3 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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