MgMoH2O5
MgMoH2O5 is a thermodynamically stable, insulating inorganic compound with a wide electronic band gap.
About MgMoH2O5
MgMoH2O5 is a distinct inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. As a material residing on the convex hull, it represents a robust structural configuration that maintains integrity under standard conditions.
Its wide-band-gap profile suggests potential utility in applications requiring stable dielectric properties or specialized optical performance. The existence of multiple reported structures across databases highlights its significance as a subject of ongoing materials research.
Key Properties
Cross-validated computational properties for MgMoH2O5, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of MgMoH2O5. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for MgMoH2O5, 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-1 (No. 2) | triclinic | 4.11 | 0.0000 | -2.019 | — |
| P-1 (No. 2) | triclinic | 4.09 | 0.0000 | -6.921 | 3.20 |
| — | — | 3.95 | 0.0000 | -2.103 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.17 |
| P-1 (No. 2) | triclinic | — | — | — | 3.02 |
| P-1 (No. 2) | triclinic | — | — | — | 3.10 |
| P-1 (No. 2) | triclinic | — | — | — | 3.27 |
Applications
Where MgMoH2O5 is used.
Frequently Asked Questions
Common questions about MgMoH2O5, answered from cross-validated data.
What is MgMoH2O5?
MgMoH2O5 is a thermodynamically stable, insulating inorganic compound with a wide electronic band gap.
What is MgMoH2O5 used for?
What is the band gap of MgMoH2O5?
Is MgMoH2O5 a metal, semiconductor, or insulator?
Is MgMoH2O5 thermodynamically stable?
What is the crystal structure of MgMoH2O5?
How many polymorphs of MgMoH2O5 are known?
What elements does MgMoH2O5 contain?
Where does the data for MgMoH2O5 come from?
How It Compares
As a unique inorganic phase, MgMoH2O5 serves as a foundational example of stable magnesium-molybdenum-hydrogen-oxygen systems, setting a benchmark for structural stability within this specific chemical space.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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