NaH9O5
This compound is a hydrated sodium hydroxide species that exists as a crystalline solid. It is primarily studied in the context of fundamental inorganic chemistry and high-pressure phase research.
HNaO
Overview
Key Properties
Cross-validated computational properties for NaH9O5, aggregated across 2 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.
3.83–5.07 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
20
2 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NaH9O5, 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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 4.71 | 0.0000 | -5.121 | 1.47 |
| P212121 (No. 19) | orthorhombic | 4.85 | 0.0087 | -5.112 | 1.53 |
| P1 (No. 1) | triclinic | 5.03 | 0.0138 | -5.107 | 1.39 |
| P1 (No. 1) | triclinic | 5.07 | 0.0193 | -5.102 | 1.36 |
| P1 (No. 1) | triclinic | 4.32 | 0.0282 | -5.093 | 1.32 |
| P1 (No. 1) | triclinic | 4.20 | 0.0291 | -5.092 | 1.36 |
| P1 (No. 1) | triclinic | 4.04 | 0.0497 | -5.071 | 1.28 |
| P1 (No. 1) | triclinic | 3.83 | 0.0523 | -5.069 | 1.31 |
| P1 (No. 1) | Triclinic | — | — | — | 1.28 |
| P1 (No. 1) | Triclinic | — | — | — | 1.29 |
| P1 (No. 1) | Triclinic | — | — | — | 1.37 |
| P1 (No. 1) | Triclinic | — | — | — | 1.32 |
Uses
Applications
Where NaH9O5 is used.
Fundamental chemical researchHigh-pressure phase studies
Reference
Frequently Asked Questions
Common questions about NaH9O5, answered from cross-validated data.
What is NaH9O5?
This compound is a hydrated sodium hydroxide species that exists as a crystalline solid. It is primarily studied in the context of fundamental inorganic chemistry and high-pressure phase research.
More questions
What is NaH9O5 used for?
NaH9O5 is used in fundamental chemical research and high-pressure phase studies.
What is the band gap of NaH9O5?
NaH9O5 has a DFT-computed band gap of 3.83–5.07 eV across 20 reported structures.
Is NaH9O5 a metal, semiconductor, or insulator?
With a wide band gap up to 5.07 eV it is an insulator / wide-band-gap material.
Is NaH9O5 thermodynamically stable?
Yes — NaH9O5 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NaH9O5?
The lowest-energy reported polymorph of NaH9O5 is monoclinic symmetry, space group C2 (No. 5).
What is the density of NaH9O5?
The computed density of the ground-state structure of NaH9O5 is 1.47 g/cm³.
How many polymorphs of NaH9O5 are known?
20 structures of NaH9O5 are reported across 2 databases, spanning 3 distinct space groups.
What elements does NaH9O5 contain?
NaH9O5 contains H, Na, and O (3 elements).
Where does the data for NaH9O5 come from?
NaH9O5 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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