LiMoP2O7
LiMoP2O7 is a stable, insulating lithium molybdenum phosphate used in materials research for its robust structural properties.
About LiMoP2O7
LiMoP2O7 is a complex phosphate compound that exhibits a wide-band-gap insulating electronic profile. As a thermodynamically stable material residing on the convex hull, it represents a robust structural framework characterized by significant experimental interest across multiple databases. Its composition of lithium, molybdenum, phosphorus, and oxygen suggests a versatile platform for solid-state chemistry research. This compound is primarily investigated for its potential in electrochemical systems and as a host material where structural integrity and insulating behavior are critical requirements. Its stability makes it an attractive candidate for further exploration in advanced materials science.
Key Properties
Cross-validated computational properties for LiMoP2O7, 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 LiMoP2O7. 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 LiMoP2O7, 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 (No. 4) | monoclinic | 1.54 | 0.0000 | -7.876 | 3.16 |
| P21/c (No. 14) | monoclinic | 3.93 | 0.0118 | -7.864 | 3.15 |
| C2/c (No. 15) | monoclinic | 3.91 | 0.0165 | -7.859 | 3.45 |
| C2 (No. 5) | monoclinic | 1.52 | 0.0206 | -2.181 | — |
| P-1 (No. 2) | triclinic | 3.71 | 0.0216 | -7.854 | 3.35 |
| — | — | 1.77 | 0.0222 | -2.374 | — |
| — | — | 1.76 | 0.0224 | -2.374 | — |
| P21/c (No. 14) | monoclinic | 4.32 | 0.0249 | -7.851 | 3.42 |
| C2 (No. 5) | monoclinic | 4.10 | 0.0281 | -7.848 | 3.61 |
| P-1 (No. 2) | triclinic | 1.04 | 0.0293 | -2.173 | — |
| P21 (No. 4) | monoclinic | 1.42 | 0.0336 | -2.168 | — |
| P21/c (No. 14) | monoclinic | 1.58 | 0.0354 | -7.840 | 3.30 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiMoP2O7.
Applications
Where LiMoP2O7 is used.
Frequently Asked Questions
Common questions about LiMoP2O7, answered from cross-validated data.
What is LiMoP2O7?
LiMoP2O7 is a stable, insulating lithium molybdenum phosphate used in materials research for its robust structural properties.
What is LiMoP2O7 used for?
What is the band gap of LiMoP2O7?
Is LiMoP2O7 a metal, semiconductor, or insulator?
Is LiMoP2O7 thermodynamically stable?
What is the crystal structure of LiMoP2O7?
What is the density of LiMoP2O7?
How many polymorphs of LiMoP2O7 are known?
How is LiMoP2O7 synthesized?
What elements does LiMoP2O7 contain?
Where does the data for LiMoP2O7 come from?
How It Compares
As a unique phosphate-based compound, LiMoP2O7 occupies a distinct niche within its structural class. While it lacks direct siblings in this specific grouping, its position on the thermodynamic convex hull distinguishes it as a highly reliable and stable material compared to less robust, metastable alternatives often found in similar chemical families.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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