Cr2Na4O8
Cr2Na4O8 has a DFT band gap of 2.81–3.01 eV across 7 reported structures in 3 space groups; its lowest-energy polymorph is orthorhombic (Cmcm (No. 63)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Cr2Na4O8, 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.
2.81–3.01 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.
7
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Cr2Na4O8, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 2.87 | 0.0000 | -6.573 | 2.86 |
| R-3 (No. 148) | trigonal | 2.81 | 0.0190 | -6.554 | 2.15 |
| P-1 (No. 2) | triclinic | 3.01 | 0.0283 | -6.545 | 2.18 |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Cr2Na4O8, answered from cross-validated data.
What is the band gap of Cr2Na4O8?
Cr2Na4O8 has a DFT-computed band gap of 2.81–3.01 eV across 7 reported structures.
More questions
Is Cr2Na4O8 a metal, semiconductor, or insulator?
With a wide band gap up to 3.01 eV it is an insulator / wide-band-gap material.
Is Cr2Na4O8 thermodynamically stable?
Yes — Cr2Na4O8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Cr2Na4O8?
The lowest-energy reported polymorph of Cr2Na4O8 is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of Cr2Na4O8?
The computed density of the ground-state structure of Cr2Na4O8 is 2.86 g/cm³.
How many polymorphs of Cr2Na4O8 are known?
7 structures of Cr2Na4O8 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Cr2Na4O8 contain?
Cr2Na4O8 contains Cr, Na, and O (3 elements).
Where does the data for Cr2Na4O8 come from?
Cr2Na4O8 data is cross-referenced from materials_project, nomad, aflow.
Explore
Related Compounds
Other Layered Sodium Transition-Metal Oxides in the database.
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).
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