SiSe2
SiSe2 has a DFT band gap of 1.85–2.48 eV across 130 reported structures in 26 space groups; its lowest-energy polymorph is monoclinic (P21/c (No. 14)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for SiSe2, 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.
1.85–2.48 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.
130
3 databases, 26 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for SiSe2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.48 | 0.0000 | -12.984 | 3.58 |
| Ibam (No. 72) | orthorhombic | 2.17 | 0.0042 | -12.980 | 3.37 |
| Ibam (No. 72) | orthorhombic | 1.90 | 0.0057 | -12.979 | 3.30 |
| I4/mcm (No. 140) | tetragonal | 1.94 | 0.0106 | -12.974 | 3.15 |
| Ibam (No. 72) | orthorhombic | 1.85 | 0.6993 | -12.285 | 2.57 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.85 |
| Ibam (No. 72) | — | — | — | — | — |
| Ibam (No. 72) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 6.35 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.24 |
| P1 (No. 1) | Triclinic | — | — | — | 5.79 |
| P1 (No. 1) | Triclinic | — | — | — | 3.18 |
Reference
Frequently Asked Questions
Common questions about SiSe2, answered from cross-validated data.
What is the band gap of SiSe2?
SiSe2 has a DFT-computed band gap of 1.85–2.48 eV across 130 reported structures.
More questions
Is SiSe2 a metal, semiconductor, or insulator?
With a band gap up to 2.48 eV it is a semiconductor.
Is SiSe2 thermodynamically stable?
Yes — SiSe2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of SiSe2?
The lowest-energy reported polymorph of SiSe2 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of SiSe2?
The computed density of the ground-state structure of SiSe2 is 3.58 g/cm³.
How many polymorphs of SiSe2 are known?
130 structures of SiSe2 are reported across 3 databases, spanning 26 distinct space groups.
What elements does SiSe2 contain?
SiSe2 contains Se and Si (2 elements).
Where does the data for SiSe2 come from?
SiSe2 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze SiSe2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →