MoH4O5
This compound is a hydrated oxide of molybdenum that serves as a precursor in the synthesis of various molybdenum-based materials. It is primarily utilized in laboratory research for the development of catalysts and specialized chemical coatings.
HMoO
Overview
Key Properties
Cross-validated computational properties for MoH4O5, aggregated across 4 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.
0.79–2.67 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.
0.018 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
30
4 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MoH4O5, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.79 | 0.0178 | -6.437 | 2.98 |
| P1 (No. 1) | triclinic | 2.42 | 0.0694 | -6.385 | 3.01 |
| Pc (No. 7) | monoclinic | 2.43 | 0.0799 | -6.375 | 2.78 |
| Pc (No. 7) | monoclinic | 2.67 | 0.0866 | -6.368 | 2.95 |
| P21 (No. 4) | monoclinic | 2.31 | 0.1337 | -6.321 | 2.65 |
| P1 (No. 1) | triclinic | 1.82 | 0.1411 | -6.313 | 2.69 |
| P21/c (No. 14) | monoclinic | 0.96 | 0.1433 | -6.311 | 2.82 |
| P-1 (No. 2) | triclinic | 1.19 | 0.1536 | -6.301 | 2.94 |
| P-1 (No. 2) | triclinic | 0.79 | 0.2038 | -6.251 | 2.82 |
| P1 (No. 1) | Triclinic | — | — | — | 3.08 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.01 |
| Pc (No. 7) | Monoclinic | — | — | — | 3.02 |
Uses
Applications
Where MoH4O5 is used.
Catalyst synthesisChemical vapor deposition precursorsMaterials science research
Reference
Frequently Asked Questions
Common questions about MoH4O5, answered from cross-validated data.
What is MoH4O5?
This compound is a hydrated oxide of molybdenum that serves as a precursor in the synthesis of various molybdenum-based materials. It is primarily utilized in laboratory research for the development of catalysts and specialized chemical coatings.
More questions
What is MoH4O5 used for?
MoH4O5 is used in catalyst synthesis, chemical vapor deposition precursors, and materials science research.
What is the band gap of MoH4O5?
MoH4O5 has a DFT-computed band gap of 0.79–2.67 eV across 30 reported structures.
Is MoH4O5 a metal, semiconductor, or insulator?
With a band gap up to 2.67 eV it is a semiconductor.
Is MoH4O5 thermodynamically stable?
MoH4O5 has a lowest energy above hull of 0.018 eV/atom (near hull (likely stable)).
What is the crystal structure of MoH4O5?
The lowest-energy reported polymorph of MoH4O5 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of MoH4O5?
The computed density of the ground-state structure of MoH4O5 is 2.98 g/cm³.
How many polymorphs of MoH4O5 are known?
30 structures of MoH4O5 are reported across 4 databases, spanning 6 distinct space groups.
What elements does MoH4O5 contain?
MoH4O5 contains H, Mo, and O (3 elements).
Where does the data for MoH4O5 come from?
MoH4O5 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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