C2Hf2Li2O14P2
C2Hf2Li2O14P2 has a DFT band gap of 4.87 eV across 3 reported structures in 1 space group; its lowest-energy polymorph is monoclinic (P21 (No. 4)). Cross-validated across 2 computational databases.
Overview
Key Properties
Cross-validated computational properties for C2Hf2Li2O14P2, 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.
4.87 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.
0.053 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.
3
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for C2Hf2Li2O14P2, 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 | 4.87 | 0.0532 | -8.368 | 3.50 |
| — | — | — | — | — | 3.03 |
| — | — | — | — | — | 3.03 |
Reference
Frequently Asked Questions
Common questions about C2Hf2Li2O14P2, answered from cross-validated data.
What is the band gap of C2Hf2Li2O14P2?
C2Hf2Li2O14P2 has a DFT-computed band gap of 4.87 eV across 3 reported structures.
More questions
Is C2Hf2Li2O14P2 a metal, semiconductor, or insulator?
With a wide band gap up to 4.87 eV it is an insulator / wide-band-gap material.
Is C2Hf2Li2O14P2 thermodynamically stable?
C2Hf2Li2O14P2 has a lowest energy above hull of 0.053 eV/atom (metastable).
What is the crystal structure of C2Hf2Li2O14P2?
The lowest-energy reported polymorph of C2Hf2Li2O14P2 is monoclinic symmetry, space group P21 (No. 4).
What is the density of C2Hf2Li2O14P2?
The computed density of the ground-state structure of C2Hf2Li2O14P2 is 3.50 g/cm³.
How many polymorphs of C2Hf2Li2O14P2 are known?
3 structures of C2Hf2Li2O14P2 are reported across 2 databases, spanning 1 distinct space group.
What elements does C2Hf2Li2O14P2 contain?
C2Hf2Li2O14P2 contains C, Hf, Li, O, and P (5 elements).
Where does the data for C2Hf2Li2O14P2 come from?
C2Hf2Li2O14P2 data is cross-referenced from materials_project, omat24.
Explore
Related Compounds
Other NASICON-Type Electrolytes 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).
Analyze C2Hf2Li2O14P2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →