BH4Na
BH4Na has a DFT band gap of 5.45–6.65 eV across 13 reported structures in 6 space groups; its lowest-energy polymorph is tetragonal (P42/nmc (No. 137)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for BH4Na, 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.
5.45–6.65 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.
13
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BH4Na, 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. |
|---|---|---|---|---|---|
| P42/nmc (No. 137) | tetragonal | 6.31 | 0.0000 | -4.508 | 1.18 |
| P-421c (No. 114) | tetragonal | 6.41 | 0.0003 | -4.507 | 1.17 |
| Pnma (No. 62) | orthorhombic | 6.39 | 0.0031 | -4.504 | 1.16 |
| P-43m (No. 215) | cubic | 6.65 | 0.0034 | -4.504 | 1.12 |
| Pnma (No. 62) | orthorhombic | 6.29 | 0.0076 | -4.500 | 0.82 |
| F-43m (No. 216) | cubic | 6.59 | 0.0170 | -4.491 | 1.14 |
| Pnma (No. 62) | orthorhombic | 6.31 | 0.0246 | -4.483 | 1.11 |
| Pm (No. 6) | monoclinic | 5.45 | 0.0301 | -4.477 | 0.82 |
| Pnma (No. 62) | orthorhombic | 5.64 | 0.0471 | -4.461 | 0.92 |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about BH4Na, answered from cross-validated data.
What is the band gap of BH4Na?
BH4Na has a DFT-computed band gap of 5.45–6.65 eV across 13 reported structures.
More questions
Is BH4Na a metal, semiconductor, or insulator?
With a wide band gap up to 6.65 eV it is an insulator / wide-band-gap material.
Is BH4Na thermodynamically stable?
Yes — BH4Na sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BH4Na?
The lowest-energy reported polymorph of BH4Na is tetragonal symmetry, space group P42/nmc (No. 137).
What is the density of BH4Na?
The computed density of the ground-state structure of BH4Na is 1.18 g/cm³.
How many polymorphs of BH4Na are known?
13 structures of BH4Na are reported across 3 databases, spanning 6 distinct space groups.
What elements does BH4Na contain?
BH4Na contains B, H, and Na (3 elements).
Where does the data for BH4Na come from?
BH4Na data is cross-referenced from materials_project, nomad, alexandria.
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Related Compounds
Other Hydrogen Storage Hydrides 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).
- alexandria — Data from alexandria.
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