Ca4Li4N4
This compound is a complex nitride containing calcium, lithium, and nitrogen. It is primarily studied in materials science research for its structural properties and potential roles in solid-state chemistry.
CaLiN
Overview
Key Properties
Cross-validated computational properties for Ca4Li4N4, 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.
1.38 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.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ca4Li4N4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.38 | 0.0000 | -6.982 | 2.37 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 1.95 |
| — | — | — | — | — | 1.91 |
Uses
Applications
Where Ca4Li4N4 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Ca4Li4N4, answered from cross-validated data.
What is Ca4Li4N4?
This compound is a complex nitride containing calcium, lithium, and nitrogen. It is primarily studied in materials science research for its structural properties and potential roles in solid-state chemistry.
More questions
What is Ca4Li4N4 used for?
Ca4Li4N4 is used in materials science research and solid-state chemistry studies.
What is the band gap of Ca4Li4N4?
Ca4Li4N4 has a DFT-computed band gap of 1.38 eV across 5 reported structures.
Is Ca4Li4N4 a metal, semiconductor, or insulator?
With a band gap up to 1.38 eV it is a semiconductor.
Is Ca4Li4N4 thermodynamically stable?
Yes — Ca4Li4N4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca4Li4N4?
The lowest-energy reported polymorph of Ca4Li4N4 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Ca4Li4N4?
The computed density of the ground-state structure of Ca4Li4N4 is 2.37 g/cm³.
How many polymorphs of Ca4Li4N4 are known?
5 structures of Ca4Li4N4 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ca4Li4N4 contain?
Ca4Li4N4 contains Ca, Li, and N (3 elements).
Where does the data for Ca4Li4N4 come from?
Ca4Li4N4 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).
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