Ta5Al3C
Ta5Al3C has a DFT band gap of Metallic / not reported across 5 reported structures in 1 space group; its lowest-energy polymorph is hexagonal (P63/mcm (No. 193)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ta5Al3C, 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.
0.036 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.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ta5Al3C, 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/mcm (No. 193) | hexagonal | 0.00 | 0.0364 | -30.753 | 11.75 |
| P63/mcm (No. 193) | Hexagonal | — | — | — | 11.75 |
| P63/mcm (No. 193) | Hexagonal | — | — | — | 12.27 |
| P63/mcm (No. 193) | Hexagonal | — | — | — | 11.93 |
| P63/mcm (No. 193) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Ta5Al3C, answered from cross-validated data.
What is the band gap of Ta5Al3C?
Ta5Al3C is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Ta5Al3C a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Ta5Al3C thermodynamically stable?
Ta5Al3C has a lowest energy above hull of 0.036 eV/atom (metastable).
What is the crystal structure of Ta5Al3C?
The lowest-energy reported polymorph of Ta5Al3C is hexagonal symmetry, space group P63/mcm (No. 193).
What is the density of Ta5Al3C?
The computed density of the ground-state structure of Ta5Al3C is 11.75 g/cm³.
How many polymorphs of Ta5Al3C are known?
5 structures of Ta5Al3C are reported across 3 databases, spanning 1 distinct space group.
What elements does Ta5Al3C contain?
Ta5Al3C contains Al, C, and Ta (3 elements).
Where does the data for Ta5Al3C come from?
Ta5Al3C data is cross-referenced from materials_project, mpaloe, jarvis.
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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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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