CuLiO4P
CuLiO4P has a DFT band gap of 0.02–0.57 eV across 54 reported structures in 20 space groups; its lowest-energy polymorph is monoclinic (P21/c (No. 14)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CuLiO4P, aggregated across 3 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.
0.02–0.57 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.
0.039 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.
54
3 databases, 20 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CuLiO4P, 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/c (No. 14) | monoclinic | 0.55 | 0.0389 | -6.656 | 3.80 |
| I-4 (No. 82) | tetragonal | 0.17 | 0.0409 | -6.654 | 3.25 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0466 | -6.648 | 3.26 |
| R3 (No. 146) | trigonal | 0.09 | 0.0469 | -6.648 | 3.24 |
| Pc (No. 7) | monoclinic | 0.00 | 0.0480 | -6.647 | 3.22 |
| Pca21 (No. 29) | orthorhombic | 0.00 | 0.0493 | -6.646 | 3.23 |
| Pna21 (No. 33) | orthorhombic | 0.00 | 0.0517 | -6.643 | 3.23 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0518 | -6.643 | 3.80 |
| Fdd2 (No. 43) | orthorhombic | 0.57 | 0.0537 | -6.641 | 3.71 |
| Cc (No. 9) | monoclinic | 0.00 | 0.0541 | -6.641 | 3.17 |
| C2/c (No. 15) | monoclinic | 0.07 | 0.0548 | -6.640 | 2.82 |
| Pna21 (No. 33) | orthorhombic | 0.00 | 0.0576 | -6.637 | 3.14 |
Reference
Frequently Asked Questions
Common questions about CuLiO4P, answered from cross-validated data.
What is the band gap of CuLiO4P?
CuLiO4P has a DFT-computed band gap of 0.02–0.57 eV across 54 reported structures.
More questions
Is CuLiO4P a metal, semiconductor, or insulator?
With a band gap up to 0.57 eV it is a semiconductor.
Is CuLiO4P thermodynamically stable?
CuLiO4P has a lowest energy above hull of 0.039 eV/atom (metastable).
What is the crystal structure of CuLiO4P?
The lowest-energy reported polymorph of CuLiO4P is monoclinic symmetry, space group P21/c (No. 14).
What is the density of CuLiO4P?
The computed density of the ground-state structure of CuLiO4P is 3.80 g/cm³.
How many polymorphs of CuLiO4P are known?
54 structures of CuLiO4P are reported across 3 databases, spanning 20 distinct space groups.
What elements does CuLiO4P contain?
CuLiO4P contains Cu, Li, O, and P (4 elements).
Where does the data for CuLiO4P come from?
CuLiO4P data is cross-referenced from materials_project.
Explore
Related Compounds
Other Transition-Metal Phosphates in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
Analyze CuLiO4P in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →