Yb2SiO5
Yb2SiO5 has a DFT band gap of 0.05 eV across 3 reported structures in 1 space group; its reference structure is monoclinic (C2/c (No. 15)). Cross-validated across 2 computational databases.
OSiYb
At a glance
Key Properties
Cross-validated computational properties for Yb2SiO5, 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.
0.05 eV
Range across DFT structures · ground state: small gap
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.
0.029 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
2 databases, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Yb2SiO5. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
0.73 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.067 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
—
Crystallography
Reported Structures
Lowest-energy structures reported for Yb2SiO5, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.05 | 0.0286 | -2.926 | — |
| — | — | 0.00 | 0.0954 | -2.997 | — |
| — | — | 0.00 | 0.2616 | -2.831 | — |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Yb2SiO5.
Sol Gel
Procedure available · ceder_sol_gel
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Reference
Frequently Asked Questions
Common questions about Yb2SiO5, answered from cross-validated data.
What is the band gap of Yb2SiO5?
Yb2SiO5 has a DFT-computed band gap of 0.05 eV across 3 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is Yb2SiO5 a metal, semiconductor, or insulator?
DFT predicts a near-zero band gap ((semi)metallic). Standard DFT underestimates gaps, so the real material may be a semiconductor.
Is Yb2SiO5 thermodynamically stable?
Yb2SiO5 has a lowest energy above hull of 0.029 eV/atom (metastable).
What is the crystal structure of Yb2SiO5?
The reference structure of Yb2SiO5 is monoclinic symmetry, space group C2/c (No. 15).
How many polymorphs of Yb2SiO5 are known?
3 structures of Yb2SiO5 are reported across 2 databases, spanning 1 distinct space group.
How is Yb2SiO5 synthesized?
Literature-reported routes for Yb2SiO5 include sol gel, solid state (6 procedures documented).
What elements does Yb2SiO5 contain?
Yb2SiO5 contains O, Si, and Yb (3 elements).
Where does the data for Yb2SiO5 come from?
Yb2SiO5 data is cross-referenced from jarvis, oqmd.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
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