AgCa2Li
This intermetallic compound consists of silver, calcium, and lithium. It is primarily studied by materials scientists for its unique structural properties and behavior within complex alloy systems.
AgCaLi
Overview
Key Properties
Cross-validated computational properties for AgCa2Li, 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.
0.65 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.
1.440 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for AgCa2Li, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.65 | 1.4401 | -8.189 | 0.23 |
| P4/mmm (No. 123) | — | — | — | — | — |
| — | — | — | — | — | 2.94 |
Uses
Applications
Where AgCa2Li is used.
Materials science researchFundamental crystallographic studies
Reference
Frequently Asked Questions
Common questions about AgCa2Li, answered from cross-validated data.
What is AgCa2Li?
This intermetallic compound consists of silver, calcium, and lithium. It is primarily studied by materials scientists for its unique structural properties and behavior within complex alloy systems.
More questions
What is AgCa2Li used for?
AgCa2Li is used in materials science research and fundamental crystallographic studies.
What is the band gap of AgCa2Li?
AgCa2Li has a DFT-computed band gap of 0.65 eV across 3 reported structures.
Is AgCa2Li a metal, semiconductor, or insulator?
With a band gap up to 0.65 eV it is a semiconductor.
Is AgCa2Li thermodynamically stable?
AgCa2Li has a lowest energy above hull of 1.440 eV/atom (above hull).
What is the crystal structure of AgCa2Li?
The lowest-energy reported polymorph of AgCa2Li is orthorhombic symmetry, space group Immm (No. 71).
What is the density of AgCa2Li?
The computed density of the ground-state structure of AgCa2Li is 0.23 g/cm³.
How many polymorphs of AgCa2Li are known?
3 structures of AgCa2Li are reported across 3 databases, spanning 2 distinct space groups.
What elements does AgCa2Li contain?
AgCa2Li contains Ag, Ca, and Li (3 elements).
Where does the data for AgCa2Li come from?
AgCa2Li data is cross-referenced from materials_project, nomad, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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