Si2Pd
Si2Pd has a DFT band gap of 0.92 eV across 54 reported structures in 16 space groups. Cross-validated across 2 computational databases.
Key Properties
Cross-validated computational properties for Si2Pd, aggregated across 2 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Si2Pd. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (oqmd) reports a hull energy for Si2Pd, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for Si2Pd, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.2560 | -0.103 | — |
| — | — | 0.00 | 0.5818 | 0.223 | — |
| — | — | 0.92 | 1.0793 | 0.720 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.13 |
| P-1 (No. 2) | triclinic | — | — | — | 5.87 |
| P-1 (No. 2) | triclinic | — | — | — | 6.21 |
| P-1 (No. 2) | triclinic | — | — | — | 4.54 |
| P-1 (No. 2) | triclinic | — | — | — | 7.41 |
| P-1 (No. 2) | triclinic | — | — | — | 5.73 |
| P-1 (No. 2) | triclinic | — | — | — | 7.58 |
| P-1 (No. 2) | triclinic | — | — | — | 5.94 |
| P-1 (No. 2) | triclinic | — | — | — | 6.30 |
Frequently Asked Questions
Common questions about Si2Pd, answered from cross-validated data.
What is the band gap of Si2Pd?
Si2Pd has a DFT-computed band gap of 0.92 eV across 54 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
Is Si2Pd a metal, semiconductor, or insulator?
Is Si2Pd thermodynamically stable?
How many polymorphs of Si2Pd are known?
What elements does Si2Pd contain?
Where does the data for Si2Pd come from?
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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