NiAsO3
NiAsO3 has a DFT band gap of Metallic / not reported across 4 reported structures in 3 space groups; its lowest-energy polymorph is trigonal (P-31m (No. 162)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for NiAsO3, 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.
0.000 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.
Unstable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NiAsO3, 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. |
|---|---|---|---|---|---|
| P-31m (No. 162) | trigonal | 0.00 | 0.0000 | -6.579 | 6.22 |
| Pm-3m (No. 221) | cubic | 0.00 | 1.0137 | -5.583 | 5.97 |
| Pm-3m (No. 221) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.86 |
Reference
Frequently Asked Questions
Common questions about NiAsO3, answered from cross-validated data.
What is the band gap of NiAsO3?
NiAsO3 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is NiAsO3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is NiAsO3 thermodynamically stable?
Yes — NiAsO3 sits on the convex hull (energy above hull 0 eV/atom), i.e. unstable.
What is the crystal structure of NiAsO3?
The lowest-energy reported polymorph of NiAsO3 is trigonal symmetry, space group P-31m (No. 162).
What is the density of NiAsO3?
The computed density of the ground-state structure of NiAsO3 is 6.22 g/cm³.
How many polymorphs of NiAsO3 are known?
4 structures of NiAsO3 are reported across 3 databases, spanning 3 distinct space groups.
What elements does NiAsO3 contain?
NiAsO3 contains As, Ni, and O (3 elements).
Where does the data for NiAsO3 come from?
NiAsO3 data is cross-referenced from materials_project, jarvis, cod.
Reading
Related Research
Explore
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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