Ca3W
This compound is a binary intermetallic material composed of calcium and tungsten. It is primarily studied in the context of solid-state chemistry and materials science research regarding metal-rich transition metal compounds.
CaW
Overview
Key Properties
Cross-validated computational properties for Ca3W, aggregated across 5 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.
Metallic / not reported
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.
0.890 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
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
5 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca3W, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.8898 | -17.231 | 4.29 |
| Fm-3m (No. 225) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.51 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.50 |
| — | — | — | — | — | 4.58 |
| — | — | — | — | — | 4.42 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.50 |
| — | — | — | — | — | 4.12 |
| — | — | — | — | — | 4.58 |
| Immm (No. 71) | Orthorhombic | — | — | — | 3.28 |
| Immm (No. 71) | Orthorhombic | — | — | — | 3.53 |
| Immm (No. 71) | Orthorhombic | — | — | — | 3.65 |
Uses
Applications
Where Ca3W is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Ca3W, answered from cross-validated data.
What is Ca3W?
This compound is a binary intermetallic material composed of calcium and tungsten. It is primarily studied in the context of solid-state chemistry and materials science research regarding metal-rich transition metal compounds.
More questions
What is Ca3W used for?
Ca3W is used in materials science research and solid-state chemistry studies.
What is the band gap of Ca3W?
Ca3W is computed to be metallic (no band gap) in the reported DFT structures.
Is Ca3W a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Ca3W thermodynamically stable?
Ca3W has a lowest energy above hull of 0.890 eV/atom (above hull).
What is the crystal structure of Ca3W?
The lowest-energy reported polymorph of Ca3W is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Ca3W?
The computed density of the ground-state structure of Ca3W is 4.29 g/cm³.
How many polymorphs of Ca3W are known?
13 structures of Ca3W are reported across 5 databases, spanning 5 distinct space groups.
What elements does Ca3W contain?
Ca3W contains Ca and W (2 elements).
Where does the data for Ca3W come from?
Ca3W data is cross-referenced from materials_project, nomad, mpaloe, omat24, jarvis.
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).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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