Li2O14P4Ti2
Li2O14P4Ti2 has a DFT band gap of 0.04–0.28 eV across 12 reported structures in 6 space groups; its lowest-energy polymorph is monoclinic (P21 (No. 4)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li2O14P4Ti2, 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.
0.04–0.28 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.
0.054 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
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
2 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2O14P4Ti2, 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 (No. 4) | monoclinic | 0.17 | 0.0539 | -7.887 | 2.78 |
| C2 (No. 5) | monoclinic | 0.00 | 0.0753 | -7.866 | 3.09 |
| C2/c (No. 15) | monoclinic | 0.12 | 0.0757 | -7.866 | 3.02 |
| P1 (No. 1) | triclinic | 0.21 | 0.0759 | -7.865 | 3.02 |
| P-1 (No. 2) | triclinic | 0.11 | 0.0827 | -7.858 | 2.94 |
| P21/c (No. 14) | monoclinic | 0.17 | 0.0896 | -7.852 | 2.82 |
| P21/c (No. 14) | monoclinic | 0.16 | 0.0906 | -7.851 | 2.87 |
| P21/c (No. 14) | monoclinic | 0.04 | 0.0923 | -7.849 | 3.10 |
| P21/c (No. 14) | monoclinic | 0.11 | 0.0968 | -7.844 | 2.96 |
| P21/c (No. 14) | monoclinic | 0.28 | 0.0985 | -7.843 | 2.79 |
| P21/c (No. 14) | monoclinic | 0.22 | 0.1140 | -7.827 | 2.62 |
| P21 (No. 4) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Li2O14P4Ti2, answered from cross-validated data.
What is the band gap of Li2O14P4Ti2?
Li2O14P4Ti2 has a DFT-computed band gap of 0.04–0.28 eV across 12 reported structures.
More questions
Is Li2O14P4Ti2 a metal, semiconductor, or insulator?
With a band gap up to 0.28 eV it is a semiconductor.
Is Li2O14P4Ti2 thermodynamically stable?
Li2O14P4Ti2 has a lowest energy above hull of 0.054 eV/atom (metastable).
What is the crystal structure of Li2O14P4Ti2?
The lowest-energy reported polymorph of Li2O14P4Ti2 is monoclinic symmetry, space group P21 (No. 4).
What is the density of Li2O14P4Ti2?
The computed density of the ground-state structure of Li2O14P4Ti2 is 2.78 g/cm³.
How many polymorphs of Li2O14P4Ti2 are known?
12 structures of Li2O14P4Ti2 are reported across 2 databases, spanning 6 distinct space groups.
What elements does Li2O14P4Ti2 contain?
Li2O14P4Ti2 contains Li, O, P, and Ti (4 elements).
Where does the data for Li2O14P4Ti2 come from?
Li2O14P4Ti2 data is cross-referenced from materials_project, aflow.
Explore
Related Compounds
Other Titanate Anodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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