02 · Candidate dossier

La-B-H reduced-pressure hydride candidate

Lanthanum-centered cage with H8 cluster and boron decoration of the cage edges.

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01

Frontmatter

Dossier metadata

Identifier
xh-labh-reduced-pressure
Family
La-B-H ternary clathrate-like framework
Composition
LaBH8 (proposed)
Pressure target
30–80 GPa
Status
Awaiting EPW
X-Score
X-Score76·Promising
Created
2025-12-31T23:57:00.000Z
Next gate
Experimental validation planning
02

Hypothesis

Structural hypothesis & rationale

Structural hypothesis

Lanthanum-centered cage with H8 cluster and boron decoration of the cage edges.

Expected EPC potential

Cage-mode hydrogen vibrations are expected to provide a high logarithmic phonon frequency contribution.

Tc rationale

Hypothesis informed by lanthanum hydride literature; boron substitution may reduce required pressure but requires verification.

Synthesis pathway

Laser-heated diamond anvil cell synthesis from La, B, and ammonia borane precursors.

03

Risks

Stability & limitations

Stability risk

Cage may collapse into binary LaH10 plus amorphous boron at decompression.

Phonon stability risk

Soft modes around H cage edges could appear at lower pressures.

Limitations

  • Quantitative Tc estimates are not claimed.
  • Pressure stability window is speculative.
04

Evidence

X-Score evidence panel

Recommended next validation step: Experimental validation planning.

X-Score76·Promising
#SubscoreWeightValue
  1. 01Thermodynamic Stability15%69
  2. 02Phonon Stability15%79
  3. 03EPC Potential20%76
  4. 04DOS / Fermi-Level Relevance10%67
  5. 05Pressure Feasibility15%67
  6. 06Synthesis Feasibility10%80
  7. 07Novelty5%85
  8. 08Validation Readiness10%70
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 DFPT
  4. 04Awaiting EPWcurrent
  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 + isotropic and anisotropic Eliashberg
  • Experimental DAC synthesis with on-site spectroscopy
  • 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

Documentation & provenance

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