HLiO10P3V
HLiO10P3V has a DFT band gap of 2.10–2.76 eV across 8 reported structures in 6 space groups; its lowest-energy polymorph is orthorhombic (Pca21 (No. 29)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for HLiO10P3V, 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.
2.10–2.76 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.
0.037 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.
8
2 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for HLiO10P3V, 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. |
|---|---|---|---|---|---|
| Pca21 (No. 29) | orthorhombic | 2.10 | 0.0365 | -7.534 | 2.21 |
| P2/c (No. 13) | monoclinic | 2.25 | 0.0417 | -7.529 | 2.50 |
| P1 (No. 1) | triclinic | 2.20 | 0.0524 | -7.519 | 2.11 |
| C2/c (No. 15) | monoclinic | 2.17 | 0.0664 | -7.505 | 2.33 |
| P-1 (No. 2) | triclinic | 2.34 | 0.0795 | -7.491 | 2.56 |
| C2 (No. 5) | monoclinic | 2.23 | 0.0887 | -7.482 | 2.19 |
| P-1 (No. 2) | triclinic | 2.76 | 0.0893 | -7.482 | 2.83 |
| — | — | — | — | — | 2.13 |
Reference
Frequently Asked Questions
Common questions about HLiO10P3V, answered from cross-validated data.
What is the band gap of HLiO10P3V?
HLiO10P3V has a DFT-computed band gap of 2.10–2.76 eV across 8 reported structures.
More questions
Is HLiO10P3V a metal, semiconductor, or insulator?
With a band gap up to 2.76 eV it is a semiconductor.
Is HLiO10P3V thermodynamically stable?
HLiO10P3V has a lowest energy above hull of 0.037 eV/atom (metastable).
What is the crystal structure of HLiO10P3V?
The lowest-energy reported polymorph of HLiO10P3V is orthorhombic symmetry, space group Pca21 (No. 29).
What is the density of HLiO10P3V?
The computed density of the ground-state structure of HLiO10P3V is 2.21 g/cm³.
How many polymorphs of HLiO10P3V are known?
8 structures of HLiO10P3V are reported across 2 databases, spanning 6 distinct space groups.
What elements does HLiO10P3V contain?
HLiO10P3V contains H, Li, O, P, and V (5 elements).
Where does the data for HLiO10P3V come from?
HLiO10P3V data is cross-referenced from materials_project, omat24.
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Related Compounds
Other Vanadium Phosphate Cathodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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