Ca3BiN
This compound is a ternary nitride containing calcium and bismuth. It is primarily studied by researchers investigating the electronic and structural properties of complex nitride materials.
BiCaN
Overview
Key Properties
Cross-validated computational properties for Ca3BiN, 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.
0.37 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.
7
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ca3BiN, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.37 | 0.0000 | -18.953 | 4.84 |
| Pm-3m (No. 221) | cubic | 0.00 | 1.7526 | -17.201 | 2.85 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pm-3m (No. 221) | Cubic | — | — | — | 4.79 |
| Pm-3m (No. 221) | Cubic | — | — | — | 4.86 |
| Pm-3m (No. 221) | Cubic | — | — | — | 4.84 |
Uses
Applications
Where Ca3BiN is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Ca3BiN, answered from cross-validated data.
What is Ca3BiN?
This compound is a ternary nitride containing calcium and bismuth. It is primarily studied by researchers investigating the electronic and structural properties of complex nitride materials.
More questions
What is Ca3BiN used for?
Ca3BiN is used in materials science research and solid-state chemistry studies.
What is the band gap of Ca3BiN?
Ca3BiN has a DFT-computed band gap of 0.37 eV across 7 reported structures.
Is Ca3BiN a metal, semiconductor, or insulator?
With a band gap up to 0.37 eV it is a semiconductor.
Is Ca3BiN thermodynamically stable?
Yes — Ca3BiN sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca3BiN?
The lowest-energy reported polymorph of Ca3BiN is cubic symmetry, space group Pm-3m (No. 221).
What is the density of Ca3BiN?
The computed density of the ground-state structure of Ca3BiN is 4.84 g/cm³.
How many polymorphs of Ca3BiN are known?
7 structures of Ca3BiN are reported across 3 databases, spanning 1 distinct space group.
What elements does Ca3BiN contain?
Ca3BiN contains Bi, Ca, and N (3 elements).
Where does the data for Ca3BiN come from?
Ca3BiN data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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