Ca4N4O8Ta4
This compound is a complex oxynitride containing calcium, nitrogen, oxygen, and tantalum. Such materials are primarily investigated for their structural properties and potential utility in advanced electronic or optical technologies.
CaNOTa
Overview
Key Properties
Cross-validated computational properties for Ca4N4O8Ta4, 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.
1.20–1.66 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.
0.011 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.
Near hull (likely stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
4 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca4N4O8Ta4, 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. |
|---|---|---|---|---|---|
| Pmc21 (No. 26) | orthorhombic | 1.66 | 0.0105 | -9.172 | 7.06 |
| P21/c (No. 14) | monoclinic | 1.20 | 0.0597 | -9.123 | 7.09 |
| Pmc21 (No. 26) | — | — | — | — | — |
| Pmc21 (No. 26) | — | — | — | — | — |
| — | — | — | — | — | 4.93 |
| — | — | — | — | — | 4.83 |
Uses
Applications
Where Ca4N4O8Ta4 is used.
Materials science researchSolid-state chemistry studiesPotential photocatalytic development
Reference
Frequently Asked Questions
Common questions about Ca4N4O8Ta4, answered from cross-validated data.
What is Ca4N4O8Ta4?
This compound is a complex oxynitride containing calcium, nitrogen, oxygen, and tantalum. Such materials are primarily investigated for their structural properties and potential utility in advanced electronic or optical technologies.
More questions
What is Ca4N4O8Ta4 used for?
Ca4N4O8Ta4 is used in materials science research, solid-state chemistry studies, and potential photocatalytic development.
What is the band gap of Ca4N4O8Ta4?
Ca4N4O8Ta4 has a DFT-computed band gap of 1.20–1.66 eV across 6 reported structures.
Is Ca4N4O8Ta4 a metal, semiconductor, or insulator?
With a band gap up to 1.66 eV it is a semiconductor.
Is Ca4N4O8Ta4 thermodynamically stable?
Ca4N4O8Ta4 has a lowest energy above hull of 0.011 eV/atom (near hull (likely stable)).
What is the crystal structure of Ca4N4O8Ta4?
The lowest-energy reported polymorph of Ca4N4O8Ta4 is orthorhombic symmetry, space group Pmc21 (No. 26).
What is the density of Ca4N4O8Ta4?
The computed density of the ground-state structure of Ca4N4O8Ta4 is 7.06 g/cm³.
How many polymorphs of Ca4N4O8Ta4 are known?
6 structures of Ca4N4O8Ta4 are reported across 4 databases, spanning 2 distinct space groups.
What elements does Ca4N4O8Ta4 contain?
Ca4N4O8Ta4 contains Ca, N, O, and Ta (4 elements).
Where does the data for Ca4N4O8Ta4 come from?
Ca4N4O8Ta4 data is cross-referenced from materials_project, nomad, aflow, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- 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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