LiO12P4Ti
LiO12P4Ti has a DFT band gap of 0.02–0.29 eV across 15 reported structures in 6 space groups. Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for LiO12P4Ti, 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.
0.02–0.29 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.
0.022 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.
Near hull (likely stable)
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
2 databases, 6 space groups
Reference
Frequently Asked Questions
Common questions about LiO12P4Ti, answered from cross-validated data.
What is the band gap of LiO12P4Ti?
LiO12P4Ti has a DFT-computed band gap of 0.02–0.29 eV across 15 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is LiO12P4Ti a metal, semiconductor, or insulator?
DFT predicts a band gap of up to 0.29 eV (a semiconductor). Measured gaps are typically larger.
Is LiO12P4Ti thermodynamically stable?
LiO12P4Ti has a lowest energy above hull of 0.022 eV/atom (near hull (likely stable)).
How many polymorphs of LiO12P4Ti are known?
15 structures of LiO12P4Ti are reported across 2 databases, spanning 6 distinct space groups.
What elements does LiO12P4Ti contain?
LiO12P4Ti contains Li, O, P, and Ti (4 elements).
Where does the data for LiO12P4Ti come from?
LiO12P4Ti data is cross-referenced from latticegraph.
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Related Compounds
Other Titanate Anodes in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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