C4Ca4O8
calcium oxalate · whewellite, weddellite
Calcium oxalate is a chemical compound that frequently occurs in nature as a primary component of kidney stones and as a crystalline substance found in many plant species. It is often studied for its role in biological mineralization processes and its impact on human health.
Key Properties
Cross-validated computational properties for calcium oxalate, 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 C4Ca4O8, 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. |
|---|---|---|---|---|---|
| P2/m (No. 10) | monoclinic | 3.12 | 0.0457 | -8.004 | 2.17 |
| Pbca (No. 61) | orthorhombic | 0.08 | 0.6149 | -7.435 | 2.17 |
| P2/m (No. 10) | monoclinic | 0.20 | 0.8164 | -7.234 | 2.28 |
| No. 0 | unknown | — | — | — | 0.60 |
| No. 0 | unknown | — | — | — | 0.61 |
| No. 0 | unknown | — | — | — | 0.61 |
| No. 0 | unknown | — | — | — | 0.61 |
| No. 0 | unknown | — | — | — | 0.61 |
| No. 0 | unknown | — | — | — | 0.60 |
| No. 0 | unknown | — | — | — | 0.60 |
| No. 0 | unknown | — | — | — | 0.62 |
| No. 0 | unknown | — | — | — | 0.61 |
Applications
Where calcium oxalate is used.
Frequently Asked Questions
Common questions about calcium oxalate, answered from cross-validated data.
What is C4Ca4O8?
Calcium oxalate is a chemical compound that frequently occurs in nature as a primary component of kidney stones and as a crystalline substance found in many plant species. It is often studied for its role in biological mineralization processes and its impact on human health.
What is C4Ca4O8 used for?
What is the band gap of C4Ca4O8?
Is C4Ca4O8 a metal, semiconductor, or insulator?
Is C4Ca4O8 thermodynamically stable?
What is the crystal structure of C4Ca4O8?
What is the density of C4Ca4O8?
How many polymorphs of C4Ca4O8 are known?
What elements does C4Ca4O8 contain?
Where does the data for C4Ca4O8 come from?
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).
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