Ta2CrNO5
Ta2CrNO5 is a semiconducting tantalum-chromium oxynitride compound that exhibits complex structural diversity and metastable thermodynamic characteristics.
About Ta2CrNO5
Ta2CrNO5 is a complex inorganic compound composed of tantalum, chromium, nitrogen, and oxygen. As a semiconducting material, it occupies a unique position in solid-state chemistry, characterized by its intricate stoichiometry and diverse structural arrangements observed across multiple reported configurations. Its electronic properties suggest potential utility in specialized optoelectronic or catalytic applications where tunable semiconducting behavior is required. Despite its structural diversity, the compound is identified as being thermodynamically above the hull, indicating a metastable nature that presents challenges for traditional bulk synthesis. This metastability is a key focus for researchers investigating phase stabilization and the kinetics of formation in complex transition metal oxynitrides.
Key Properties
Cross-validated computational properties for Ta2CrNO5, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for Ta2CrNO5, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 1.44 | 0.1275 | -10.068 | 8.06 |
| Cmmm (No. 65) | orthorhombic | 1.21 | 0.1304 | -10.065 | 8.07 |
| P1 (No. 1) | triclinic | 1.49 | 0.1308 | -10.065 | 8.04 |
| Pc (No. 7) | monoclinic | 1.62 | 0.1338 | -10.062 | 8.04 |
| P21 (No. 4) | monoclinic | 1.39 | 0.1338 | -10.062 | 8.03 |
| Cm (No. 8) | monoclinic | 1.54 | 0.1367 | -10.059 | 8.06 |
| Cm (No. 8) | monoclinic | 1.58 | 0.1391 | -10.057 | 8.04 |
| C2/m (No. 12) | monoclinic | 1.48 | 0.1396 | -10.056 | 8.03 |
| Amm2 (No. 38) | orthorhombic | 1.52 | 0.1405 | -10.055 | 8.04 |
| Pc (No. 7) | — | — | — | — | — |
| Pmn21 (No. 31) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
Applications
Where Ta2CrNO5 is used.
Frequently Asked Questions
Common questions about Ta2CrNO5, answered from cross-validated data.
What is Ta2CrNO5?
Ta2CrNO5 is a semiconducting tantalum-chromium oxynitride compound that exhibits complex structural diversity and metastable thermodynamic characteristics.
What is Ta2CrNO5 used for?
What is the band gap of Ta2CrNO5?
Is Ta2CrNO5 a metal, semiconductor, or insulator?
Is Ta2CrNO5 thermodynamically stable?
What is the crystal structure of Ta2CrNO5?
What is the density of Ta2CrNO5?
How many polymorphs of Ta2CrNO5 are known?
What elements does Ta2CrNO5 contain?
Where does the data for Ta2CrNO5 come from?
How It Compares
As a unique member of the transition metal oxynitride family, Ta2CrNO5 represents a specialized case of multi-element integration. Without direct structural analogs in its immediate class, it serves as a distinct example of how tantalum and chromium can be combined with nitrogen and oxygen to push the boundaries of semiconducting material design, highlighting the complexity of phase space exploration in high-entropy or multi-anion systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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