Mo4O22Se4Sr2
This complex inorganic compound is a strontium molybdenum oxyselenide. It is primarily studied in academic research settings for its structural properties and potential electronic characteristics within solid-state chemistry.
MoOSeSr
Overview
Key Properties
Cross-validated computational properties for Mo4O22Se4Sr2, aggregated across 4 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.
2.71 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
4 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mo4O22Se4Sr2, 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 | 2.71 | 0.0000 | -7.237 | 4.04 |
| — | — | — | — | — | 3.93 |
| No. 0 | unknown | — | — | — | 2.16 |
| P-1 (No. 2) | — | — | — | — | — |
Uses
Applications
Where Mo4O22Se4Sr2 is used.
Solid-state chemistry researchMaterials science explorationCrystal structure analysis
Reference
Frequently Asked Questions
Common questions about Mo4O22Se4Sr2, answered from cross-validated data.
What is Mo4O22Se4Sr2?
This complex inorganic compound is a strontium molybdenum oxyselenide. It is primarily studied in academic research settings for its structural properties and potential electronic characteristics within solid-state chemistry.
More questions
What is Mo4O22Se4Sr2 used for?
Mo4O22Se4Sr2 is used in solid-state chemistry research, materials science exploration, and crystal structure analysis.
What is the band gap of Mo4O22Se4Sr2?
Mo4O22Se4Sr2 has a DFT-computed band gap of 2.71 eV across 4 reported structures.
Is Mo4O22Se4Sr2 a metal, semiconductor, or insulator?
With a band gap up to 2.71 eV it is a semiconductor.
Is Mo4O22Se4Sr2 thermodynamically stable?
Yes — Mo4O22Se4Sr2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Mo4O22Se4Sr2?
The lowest-energy reported polymorph of Mo4O22Se4Sr2 is triclinic symmetry, space group P-1 (No. 2).
What is the density of Mo4O22Se4Sr2?
The computed density of the ground-state structure of Mo4O22Se4Sr2 is 4.04 g/cm³.
How many polymorphs of Mo4O22Se4Sr2 are known?
4 structures of Mo4O22Se4Sr2 are reported across 4 databases, spanning 2 distinct space groups.
What elements does Mo4O22Se4Sr2 contain?
Mo4O22Se4Sr2 contains Mo, O, Se, and Sr (4 elements).
Where does the data for Mo4O22Se4Sr2 come from?
Mo4O22Se4Sr2 data is cross-referenced from materials_project, omat24, cod, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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