02 · Candidate dossier

Ca-C-H intercalated hydride candidate

Graphite-like carbon sheets intercalated by Ca with hydrogen insertion at out-of-plane sites.

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01

Frontmatter

Dossier metadata

Identifier
xh-cach-intercalated
Family
Ca-C-H intercalated framework
Composition
CaC6H6 (illustrative)
Pressure target
5–25 GPa
Status
Awaiting DFPT
X-Score
X-Score64·Moderate
Created
2025-12-31T23:58:00.000Z
Next gate
RPA / DOS analysis
02

Hypothesis

Structural hypothesis & rationale

Structural hypothesis

Graphite-like carbon sheets intercalated by Ca with hydrogen insertion at out-of-plane sites.

Expected EPC potential

Inherits CaC6 baseline coupling; hydrogen modes could augment the spectrum if integrated coherently.

Tc rationale

Hypothesis: hydrogen interstitials enhance EPC near the K point. Requires DFPT confirmation.

Synthesis pathway

High-pressure hydrogenation of CaC6 starting from intercalated graphite.

03

Risks

Stability & limitations

Stability risk

Hydrogen extrusion at moderate temperatures may be a problem.

Phonon stability risk

Interlayer H positions may show soft optical modes.

Limitations

  • Hydrogen retention at low pressure is unverified.
  • Effect of H on the Ca-C bonding is speculative.
04

Evidence

X-Score evidence panel

Recommended next validation step: RPA / DOS analysis.

X-Score64·Moderate
#SubscoreWeightValue
  1. 01Thermodynamic Stability15%60
  2. 02Phonon Stability15%64
  3. 03EPC Potential20%63
  4. 04DOS / Fermi-Level Relevance10%58
  5. 05Pressure Feasibility15%73
  6. 06Synthesis Feasibility10%56
  7. 07Novelty5%61
  8. 08Validation Readiness10%73
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 DFT
  3. 03Awaiting DFPTcurrent
  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
  • Electronic structure with strong correlation correction
  • Experimental hydrogenation 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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