Ba2Be4O14Si4
This compound is a complex silicate mineral containing barium and beryllium. It is primarily studied for its structural properties and potential utility in advanced optical or ceramic materials research.
BaBeOSi
Overview
Key Properties
Cross-validated computational properties for Ba2Be4O14Si4, 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.
5.57–5.62 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.
6
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ba2Be4O14Si4, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 5.57 | 0.0000 | -7.880 | 4.02 |
| Pnma (No. 62) | orthorhombic | 5.62 | 0.0004 | -7.880 | 4.01 |
| Pmn21 (No. 31) | — | — | — | — | — |
| Pmn21 (No. 31) | — | — | — | — | — |
| — | — | — | — | — | 3.87 |
| — | — | — | — | — | 3.87 |
Uses
Applications
Where Ba2Be4O14Si4 is used.
Materials science researchCrystallographic studiesAdvanced ceramic development
Reference
Frequently Asked Questions
Common questions about Ba2Be4O14Si4, answered from cross-validated data.
What is Ba2Be4O14Si4?
This compound is a complex silicate mineral containing barium and beryllium. It is primarily studied for its structural properties and potential utility in advanced optical or ceramic materials research.
More questions
What is Ba2Be4O14Si4 used for?
Ba2Be4O14Si4 is used in materials science research, crystallographic studies, and advanced ceramic development.
What is the band gap of Ba2Be4O14Si4?
Ba2Be4O14Si4 has a DFT-computed band gap of 5.57–5.62 eV across 6 reported structures.
Is Ba2Be4O14Si4 a metal, semiconductor, or insulator?
With a wide band gap up to 5.62 eV it is an insulator / wide-band-gap material.
Is Ba2Be4O14Si4 thermodynamically stable?
Yes — Ba2Be4O14Si4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba2Be4O14Si4?
The lowest-energy reported polymorph of Ba2Be4O14Si4 is orthorhombic symmetry, space group Pmn21 (No. 31).
What is the density of Ba2Be4O14Si4?
The computed density of the ground-state structure of Ba2Be4O14Si4 is 4.02 g/cm³.
How many polymorphs of Ba2Be4O14Si4 are known?
6 structures of Ba2Be4O14Si4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Ba2Be4O14Si4 contain?
Ba2Be4O14Si4 contains Ba, Be, O, and Si (4 elements).
Where does the data for Ba2Be4O14Si4 come from?
Ba2Be4O14Si4 data is cross-referenced from materials_project, aflow, omat24.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
Analyze Ba2Be4O14Si4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →