BaCs2O7P2
This compound is a complex inorganic phosphate containing barium and cesium. It is primarily studied in materials science for its structural properties and potential utility in specialized solid-state chemistry applications.
BaCsOP
Overview
Key Properties
Cross-validated computational properties for BaCs2O7P2, 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.
4.81 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 2 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaCs2O7P2. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
1
materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for BaCs2O7P2, 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 | 4.81 | 0.0000 | -6.986 | 4.09 |
| No. 0 | unknown | — | — | — | 1.08 |
| — | — | — | — | — | 3.22 |
Uses
Applications
Where BaCs2O7P2 is used.
Materials science researchSolid-state chemistryCrystal structure studies
Reference
Frequently Asked Questions
Common questions about BaCs2O7P2, answered from cross-validated data.
What is BaCs2O7P2?
This compound is a complex inorganic phosphate containing barium and cesium. It is primarily studied in materials science for its structural properties and potential utility in specialized solid-state chemistry applications.
More questions
What is BaCs2O7P2 used for?
BaCs2O7P2 is used in materials science research, solid-state chemistry, and crystal structure studies.
What is the band gap of BaCs2O7P2?
BaCs2O7P2 has a DFT-computed band gap of 4.81 eV across 3 reported structures.
Is BaCs2O7P2 a metal, semiconductor, or insulator?
With a wide band gap up to 4.81 eV it is an insulator / wide-band-gap material.
Is BaCs2O7P2 thermodynamically stable?
Yes — BaCs2O7P2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BaCs2O7P2?
The lowest-energy reported polymorph of BaCs2O7P2 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of BaCs2O7P2?
The computed density of the ground-state structure of BaCs2O7P2 is 4.09 g/cm³.
How many polymorphs of BaCs2O7P2 are known?
3 structures of BaCs2O7P2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does BaCs2O7P2 contain?
BaCs2O7P2 contains Ba, Cs, O, and P (4 elements).
Where does the data for BaCs2O7P2 come from?
BaCs2O7P2 data is cross-referenced from materials_project, cod, omat24.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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