CaMnP2O7
CaMnP2O7 is a thermodynamically stable, insulating transition-metal phosphate used in materials research.
About CaMnP2O7
CaMnP2O7 is a transition-metal phosphate that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined by a wide band gap, classifying it as an insulating material that maintains structural integrity under standard conditions.
As a member of the phosphate family, this compound is of significant interest in materials science due to its structural versatility. It is primarily investigated for its fundamental physical properties and its role as a stable host lattice in complex inorganic systems.
Key Properties
Cross-validated computational properties for CaMnP2O7, 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.
Reported Structures
Lowest-energy structures reported for CaMnP2O7, 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 | 3.48 | 0.0000 | -8.050 | 3.26 |
| P-1 (No. 2) | triclinic | 3.91 | 0.0127 | -8.037 | 3.16 |
| P21/c (No. 14) | monoclinic | 4.17 | 0.0213 | -8.029 | 3.16 |
| P-1 (No. 2) | triclinic | — | — | — | 1.72 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.26 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.49 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.33 |
Applications
Where CaMnP2O7 is used.
Frequently Asked Questions
Common questions about CaMnP2O7, answered from cross-validated data.
What is CaMnP2O7?
CaMnP2O7 is a thermodynamically stable, insulating transition-metal phosphate used in materials research.
What is CaMnP2O7 used for?
What is the band gap of CaMnP2O7?
Is CaMnP2O7 a metal, semiconductor, or insulator?
Is CaMnP2O7 thermodynamically stable?
What is the crystal structure of CaMnP2O7?
What is the density of CaMnP2O7?
How many polymorphs of CaMnP2O7 are known?
What elements does CaMnP2O7 contain?
Where does the data for CaMnP2O7 come from?
How It Compares
Within the transition-metal phosphates class.
Within the diverse class of transition-metal phosphates, CaMnP2O7 occupies a distinct niche compared to electrochemically active siblings like LiMnPO4 or LiFePO4. While many related materials are heavily utilized for their lithium-ion storage capabilities, CaMnP2O7 is distinguished by its specific structural arrangement and thermodynamic stability, positioning it as a unique candidate for fundamental research alongside compounds like TiP2O7.
Related Compounds
Other Transition-Metal Phosphates in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
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