As2Ba2Cd1
This compound is a complex inorganic material composed of barium, cadmium, and arsenic. It is primarily utilized in solid-state physics research to investigate the structural and electronic properties of pnictide-based materials.
AsBaCd
Overview
Key Properties
Cross-validated computational properties for As2Ba2Cd1, 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.
0.39 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.
5
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for As2Ba2Cd1, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 0.39 | 0.0000 | -3.758 | 5.36 |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.39 |
| No. 0 | unknown | — | — | — | 1.68 |
Uses
Applications
Where As2Ba2Cd1 is used.
Solid-state physics researchMaterials science experimentationCrystallographic studies
Reference
Frequently Asked Questions
Common questions about As2Ba2Cd1, answered from cross-validated data.
What is As2Ba2Cd1?
This compound is a complex inorganic material composed of barium, cadmium, and arsenic. It is primarily utilized in solid-state physics research to investigate the structural and electronic properties of pnictide-based materials.
More questions
What is As2Ba2Cd1 used for?
As2Ba2Cd1 is used in solid-state physics research, materials science experimentation, and crystallographic studies.
What is the band gap of As2Ba2Cd1?
As2Ba2Cd1 has a DFT-computed band gap of 0.39 eV across 5 reported structures.
Is As2Ba2Cd1 a metal, semiconductor, or insulator?
With a band gap up to 0.39 eV it is a semiconductor.
Is As2Ba2Cd1 thermodynamically stable?
Yes — As2Ba2Cd1 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of As2Ba2Cd1?
The lowest-energy reported polymorph of As2Ba2Cd1 is orthorhombic symmetry, space group Cmc21 (No. 36).
What is the density of As2Ba2Cd1?
The computed density of the ground-state structure of As2Ba2Cd1 is 5.36 g/cm³.
How many polymorphs of As2Ba2Cd1 are known?
5 structures of As2Ba2Cd1 are reported across 3 databases, spanning 3 distinct space groups.
What elements does As2Ba2Cd1 contain?
As2Ba2Cd1 contains As, Ba, and Cd (3 elements).
Where does the data for As2Ba2Cd1 come from?
As2Ba2Cd1 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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