Ba2GeSe4
Ba2GeSe4 is a stable, semiconducting ternary chalcogenide material composed of barium, germanium, and selenium.
About Ba2GeSe4
Ba2GeSe4 is a semiconducting compound composed of barium, germanium, and selenium. As a thermodynamically stable member of the chalcogenide family, it sits securely on the convex hull, indicating robust structural integrity under standard conditions.
This material is characterized by its electronic properties, which make it a subject of interest for fundamental research into semiconductor behavior. With multiple reported structures, it offers a versatile platform for investigating how atomic arrangements influence the functional characteristics of complex ternary selenides.
Key Properties
Cross-validated computational properties for Ba2GeSe4, 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.
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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ba2GeSe4. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Ba2GeSe4, 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. |
|---|---|---|---|---|---|
| — | — | 1.56 | 0.0000 | -1.359 | — |
| P21/m (No. 11) | monoclinic | 1.41 | 0.0000 | -4.830 | 4.95 |
| P21/m (No. 11) | monoclinic | 1.26 | 0.0000 | -1.420 | — |
| — | — | 1.57 | 0.0003 | -1.359 | — |
| — | — | 2.02 | 0.0173 | -1.342 | — |
| — | — | 1.31 | 0.0351 | -1.324 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 5.12 |
Applications
Where Ba2GeSe4 is used.
Frequently Asked Questions
Common questions about Ba2GeSe4, answered from cross-validated data.
What is Ba2GeSe4?
Ba2GeSe4 is a stable, semiconducting ternary chalcogenide material composed of barium, germanium, and selenium.
What is Ba2GeSe4 used for?
What is the band gap of Ba2GeSe4?
Is Ba2GeSe4 a metal, semiconductor, or insulator?
Is Ba2GeSe4 thermodynamically stable?
What is the crystal structure of Ba2GeSe4?
What is the density of Ba2GeSe4?
How many polymorphs of Ba2GeSe4 are known?
What elements does Ba2GeSe4 contain?
Where does the data for Ba2GeSe4 come from?
How It Compares
As a distinct ternary selenide, Ba2GeSe4 serves as a foundational example of how alkaline earth metals and group fourteen elements combine to form stable semiconducting frameworks in the absence of more common oxide counterparts.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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