02 · Candidate dossier

B-C-H layered hydride candidate

Alternating boron-carbon honeycomb layers with hydrogen interstitials forming covalent B-H and C-H bonds.

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01

Frontmatter

Dossier metadata

Identifier
xh-bch-layered
Family
Boron-carbon-hydrogen layered framework
Composition
B2C2H8 (illustrative stoichiometry)
Pressure target
20–60 GPa
Status
Awaiting DFT
X-Score
X-Score72·Promising
Created
2026-01-01T00:00:00.000Z
Next gate
Experimental validation planning
02

Hypothesis

Structural hypothesis & rationale

Structural hypothesis

Alternating boron-carbon honeycomb layers with hydrogen interstitials forming covalent B-H and C-H bonds.

Expected EPC potential

Hydrogen-derived high-frequency modes may couple to B-C π* states; coupling strength is unconfirmed.

Tc rationale

Light-mass H modes plus a metallic B-C scaffold could yield moderate λ; Tc is purely hypothetical and contingent on phonon stability.

Synthesis pathway

High-pressure compression of borocarbide precursors in a hydrogen atmosphere within a diamond anvil cell.

03

Risks

Stability & limitations

Stability risk

Layered framework may decompose into BC graphite-like sheets and H2 at ambient pressure.

Phonon stability risk

Interstitial H sites may produce imaginary modes if displacement landscape is anharmonic.

Limitations

  • Composition is illustrative only.
  • No experimental synthesis has been attempted.
  • Stability above 5 GPa is unverified.
04

Evidence

X-Score evidence panel

Recommended next validation step: Experimental validation planning.

X-Score72·Promising
#SubscoreWeightValue
  1. 01Thermodynamic Stability15%78
  2. 02Phonon Stability15%70
  3. 03EPC Potential20%80
  4. 04DOS / Fermi-Level Relevance10%79
  5. 05Pressure Feasibility15%80
  6. 06Synthesis Feasibility10%69
  7. 07Novelty5%79
  8. 08Validation Readiness10%65
ThermoPhononEPCDOS/EFPressureSynthNoveltyValidate

Risk flags

  • No high-severity risk flags raised.
05

Pipeline

Validation timeline

Each gate must produce reproducible computational artifacts before progression.

  1. 01Generated
  2. 02Awaiting DFTcurrent
  3. 03Awaiting DFPT
  4. 04Awaiting EPW
  5. 05Awaiting Eliashberg
  6. 06Awaiting RPA
  7. 07Experimental validation required
06

Checklist

Hydride-domain validation checklist

Items the candidate must address before any quantitative claim is attempted.

  • 01Zero-point energy correction
  • 02Anharmonic phonon correction
  • 03Isotope H/D effect study
  • 04Pressure sweep across the target window
  • 05Convex hull / decomposition pathway analysis
  • 06Diamond anvil cell (DAC) synthesis feasibility assessment

Recommended validation steps

  • DFT relaxation
  • DFPT phonon dispersion
  • EPW Eliashberg analysis
  • RPA dielectric screening
  • Experimental DAC synthesis attempt
  • Zero-point energy correction
  • Anharmonic phonon correction
  • Isotope H/D effect study
  • Pressure sweep across the target window
  • Convex hull / decomposition pathway analysis
  • Diamond anvil cell (DAC) synthesis feasibility assessment
07

Workflow

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