Li4TiMn3P4O16
Li4TiMn3P4O16 has a DFT band gap of 0.06 eV across 2 reported structures in 1 space group; its reference structure is monoclinic (Pm (No. 6)). Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li4TiMn3P4O16, aggregated across 1 database.
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.
0.06 eV
Range across DFT structures · ground state: metal
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.
0.088 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
2
1 database, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li4TiMn3P4O16. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
0.97 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.008 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for Li4TiMn3P4O16, 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. |
|---|---|---|---|---|---|
| Pm (No. 6) | monoclinic | 0.00 | 0.0808 | -7.768 | 3.30 |
| Pm (No. 6) | monoclinic | 0.06 | 0.0885 | -2.261 | — |
| Pm (No. 6) | monoclinic | 0.06 | 0.0886 | -2.261 | — |
Reference
Frequently Asked Questions
Common questions about Li4TiMn3P4O16, answered from cross-validated data.
What is the band gap of Li4TiMn3P4O16?
Li4TiMn3P4O16 has a DFT-computed band gap of 0.06 eV across 2 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is Li4TiMn3P4O16 a metal, semiconductor, or insulator?
DFT predicts a near-zero band gap ((semi)metallic). Standard DFT underestimates gaps, so the real material may be a semiconductor.
Is Li4TiMn3P4O16 thermodynamically stable?
Li4TiMn3P4O16 has a lowest energy above hull of 0.088 eV/atom (metastable).
What is the crystal structure of Li4TiMn3P4O16?
The reference structure of Li4TiMn3P4O16 is monoclinic symmetry, space group Pm (No. 6).
What is the density of Li4TiMn3P4O16?
The computed density of the ground-state structure of Li4TiMn3P4O16 is 3.30 g/cm³.
How many polymorphs of Li4TiMn3P4O16 are known?
2 structures of Li4TiMn3P4O16 are reported across 1 database, spanning 1 distinct space group.
What elements does Li4TiMn3P4O16 contain?
Li4TiMn3P4O16 contains Li, Mn, O, P, and Ti (5 elements).
Where does the data for Li4TiMn3P4O16 come from?
Li4TiMn3P4O16 data is cross-referenced from materials_project, jarvis.
Explore
Related Compounds
Other Olivine Phosphate Cathodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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