C12H40N4O36P12Sr4
This complex coordination compound consists of strontium ions integrated into a polyphosphate-based framework with organic amine components. It is primarily utilized in advanced materials research for studying structural chemistry and the development of specialized crystalline frameworks.
CHNOPSr
Overview
Key Properties
Cross-validated computational properties for C12H40N4O36P12Sr4, 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.
5.55 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.
0.116 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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for C12H40N4O36P12Sr4, 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 | 5.55 | 0.1163 | -6.362 | 2.29 |
| P-1 (No. 2) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.59 |
Uses
Applications
Where C12H40N4O36P12Sr4 is used.
Materials science researchStructural chemistry studiesCrystalline framework development
Reference
Frequently Asked Questions
Common questions about C12H40N4O36P12Sr4, answered from cross-validated data.
What is C12H40N4O36P12Sr4?
This complex coordination compound consists of strontium ions integrated into a polyphosphate-based framework with organic amine components. It is primarily utilized in advanced materials research for studying structural chemistry and the development of specialized crystalline frameworks.
What is C12H40N4O36P12Sr4 used for?
C12H40N4O36P12Sr4 is used in materials science research, structural chemistry studies, and crystalline framework development.
What is the band gap of C12H40N4O36P12Sr4?
C12H40N4O36P12Sr4 has a DFT-computed band gap of 5.55 eV across 3 reported structures.
Is C12H40N4O36P12Sr4 a metal, semiconductor, or insulator?
With a wide band gap up to 5.55 eV it is an insulator / wide-band-gap material.
Is C12H40N4O36P12Sr4 thermodynamically stable?
C12H40N4O36P12Sr4 has a lowest energy above hull of 0.116 eV/atom (above hull).
What is the crystal structure of C12H40N4O36P12Sr4?
The lowest-energy reported polymorph of C12H40N4O36P12Sr4 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of C12H40N4O36P12Sr4?
The computed density of the ground-state structure of C12H40N4O36P12Sr4 is 2.29 g/cm³.
How many polymorphs of C12H40N4O36P12Sr4 are known?
3 structures of C12H40N4O36P12Sr4 are reported across 3 databases, spanning 3 distinct space groups.
What elements does C12H40N4O36P12Sr4 contain?
C12H40N4O36P12Sr4 contains C, H, N, O, P, and Sr (6 elements).
Where does the data for C12H40N4O36P12Sr4 come from?
C12H40N4O36P12Sr4 data is cross-referenced from materials_project, aflow, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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