Na4O12Ta4
Na4O12Ta4 has a DFT band gap of 2.26–3.41 eV across 14 reported structures in 7 space groups; its lowest-energy polymorph is orthorhombic (Pnma (No. 62)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Na4O12Ta4, 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.
2.26–3.41 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.
14
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Na4O12Ta4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.62 | 0.0000 | -8.673 | 7.15 |
| Cmcm (No. 63) | orthorhombic | 2.39 | 0.0033 | -8.670 | 7.10 |
| P4/mbm (No. 127) | tetragonal | 2.28 | 0.0093 | -8.664 | 7.04 |
| Pm-3m (No. 221) | cubic | 2.26 | 0.0278 | -8.646 | 6.80 |
| Fd-3m (No. 227) | cubic | 2.71 | 0.0868 | -8.587 | 5.79 |
| P1 (No. 1) | triclinic | 3.41 | 0.0956 | -8.578 | 5.74 |
| P1 (No. 1) | triclinic | 0.00 | 3.1877 | -5.486 | 5.75 |
| Pnma (No. 62) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| Ima2 (No. 46) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 5.26 |
Reference
Frequently Asked Questions
Common questions about Na4O12Ta4, answered from cross-validated data.
What is the band gap of Na4O12Ta4?
Na4O12Ta4 has a DFT-computed band gap of 2.26–3.41 eV across 14 reported structures.
More questions
Is Na4O12Ta4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.41 eV it is an insulator / wide-band-gap material.
Is Na4O12Ta4 thermodynamically stable?
Yes — Na4O12Ta4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Na4O12Ta4?
The lowest-energy reported polymorph of Na4O12Ta4 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Na4O12Ta4?
The computed density of the ground-state structure of Na4O12Ta4 is 7.15 g/cm³.
How many polymorphs of Na4O12Ta4 are known?
14 structures of Na4O12Ta4 are reported across 3 databases, spanning 7 distinct space groups.
What elements does Na4O12Ta4 contain?
Na4O12Ta4 contains Na, O, and Ta (3 elements).
Where does the data for Na4O12Ta4 come from?
Na4O12Ta4 data is cross-referenced from materials_project, aflow, omat24.
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Related Compounds
Other Perovskite Oxides 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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