Ta2InC
Ta2InC has a DFT band gap of Metallic / not reported across 6 reported structures in 3 space groups; its lowest-energy polymorph is hexagonal (P63/mmc (No. 194)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ta2InC, 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.
Metallic / not reported
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.
0.071 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.
6
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ta2InC, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0715 | -32.865 | 12.85 |
| P63/mmc (No. 194) | — | — | — | — | — |
| Pm (No. 6) | Monoclinic | — | — | — | 4.32 |
| P63/mmc (No. 194) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 8.06 |
| P21/m (No. 11) | Monoclinic | — | — | — | 7.09 |
Reference
Frequently Asked Questions
Common questions about Ta2InC, answered from cross-validated data.
What is the band gap of Ta2InC?
Ta2InC is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Ta2InC a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Ta2InC thermodynamically stable?
Ta2InC has a lowest energy above hull of 0.071 eV/atom (metastable).
What is the crystal structure of Ta2InC?
The lowest-energy reported polymorph of Ta2InC is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Ta2InC?
The computed density of the ground-state structure of Ta2InC is 12.85 g/cm³.
How many polymorphs of Ta2InC are known?
6 structures of Ta2InC are reported across 3 databases, spanning 3 distinct space groups.
What elements does Ta2InC contain?
Ta2InC contains C, In, and Ta (3 elements).
Where does the data for Ta2InC come from?
Ta2InC data is cross-referenced from materials_project, jarvis, mpaloe.
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Related Compounds
Other MAX Phases in the database.
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).
- mpaloe — Data from mpaloe.
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