Co4O16P4
Co4O16P4 has a DFT band gap of 0.28–1.24 eV across 28 reported structures in 14 space groups; its lowest-energy polymorph is monoclinic (P2/m (No. 10)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Co4O16P4, aggregated across 4 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.
0.28–1.24 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
28
4 databases, 14 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Co4O16P4, 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. |
|---|---|---|---|---|---|
| P2/m (No. 10) | monoclinic | 0.48 | 0.0000 | -7.511 | 4.13 |
| Cc (No. 9) | monoclinic | 1.07 | 0.0302 | -7.481 | 2.79 |
| Pca21 (No. 29) | orthorhombic | 1.10 | 0.0303 | -7.481 | 2.77 |
| Pca21 (No. 29) | orthorhombic | 1.17 | 0.0308 | -7.480 | 2.75 |
| Pna21 (No. 33) | orthorhombic | 1.19 | 0.0319 | -7.479 | 2.93 |
| P21/c (No. 14) | monoclinic | 1.14 | 0.0338 | -7.477 | 2.68 |
| Pc (No. 7) | monoclinic | 1.02 | 0.0360 | -7.475 | 2.97 |
| Cmcm (No. 63) | orthorhombic | 0.28 | 0.0360 | -7.475 | 3.87 |
| Pna21 (No. 33) | orthorhombic | 0.67 | 0.0362 | -7.475 | 2.78 |
| R3 (No. 146) | trigonal | 1.13 | 0.0372 | -7.474 | 3.08 |
| P21/c (No. 14) | monoclinic | 1.24 | 0.0377 | -7.473 | 2.68 |
| P21/c (No. 14) | monoclinic | 1.13 | 0.0446 | -7.466 | 2.81 |
Reference
Frequently Asked Questions
Common questions about Co4O16P4, answered from cross-validated data.
What is the band gap of Co4O16P4?
Co4O16P4 has a DFT-computed band gap of 0.28–1.24 eV across 28 reported structures.
More questions
Is Co4O16P4 a metal, semiconductor, or insulator?
With a band gap up to 1.24 eV it is a semiconductor.
Is Co4O16P4 thermodynamically stable?
Yes — Co4O16P4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Co4O16P4?
The lowest-energy reported polymorph of Co4O16P4 is monoclinic symmetry, space group P2/m (No. 10).
What is the density of Co4O16P4?
The computed density of the ground-state structure of Co4O16P4 is 4.13 g/cm³.
How many polymorphs of Co4O16P4 are known?
28 structures of Co4O16P4 are reported across 4 databases, spanning 14 distinct space groups.
What elements does Co4O16P4 contain?
Co4O16P4 contains Co, O, and P (3 elements).
Where does the data for Co4O16P4 come from?
Co4O16P4 data is cross-referenced from materials_project, aflow, omat24.
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Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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