Si2Mo
Si2Mo has a DFT band gap of 0.09 eV across 124 reported structures in 22 space groups; its lowest-energy polymorph is tetragonal (I4/mmm (No. 139)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Si2Mo, 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.
0.09 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.
124
3 databases, 22 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Si2Mo, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -15.006 | 6.30 |
| P6222 (No. 180) | hexagonal | 0.09 | 0.0314 | -14.975 | 6.32 |
| Pc (No. 7) | Monoclinic | — | — | — | 4.61 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.18 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.94 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.64 |
| Pc (No. 7) | Monoclinic | — | — | — | 5.20 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.07 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.85 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.40 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.93 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 6.19 |
Reference
Frequently Asked Questions
Common questions about Si2Mo, answered from cross-validated data.
What is the band gap of Si2Mo?
Si2Mo has a DFT-computed band gap of 0.09 eV across 124 reported structures.
More questions
Is Si2Mo a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Si2Mo thermodynamically stable?
Yes — Si2Mo sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Si2Mo?
The lowest-energy reported polymorph of Si2Mo is tetragonal symmetry, space group I4/mmm (No. 139).
What is the density of Si2Mo?
The computed density of the ground-state structure of Si2Mo is 6.30 g/cm³.
How many polymorphs of Si2Mo are known?
124 structures of Si2Mo are reported across 3 databases, spanning 22 distinct space groups.
What elements does Si2Mo contain?
Si2Mo contains Mo and Si (2 elements).
Where does the data for Si2Mo come from?
Si2Mo data is cross-referenced from materials_project, mpaloe.
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.
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