02 · Candidate dossier

Mg-B-H low-pressure hydride candidate

Boron sublattice retains a graphite-like motif; magnesium occupies interlayer sites with hydrogen forming bridging H-H pairs.

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01

Frontmatter

Dossier metadata

Identifier
xh-mgbh-low-pressure
Family
Mg-B-H ternary hydride
Composition
MgB2H4 (proposed)
Pressure target
10–30 GPa
Status
Generated
X-Score
X-Score68·Promising
Created
2025-12-31T23:59:00.000Z
Next gate
DFT relaxation
02

Hypothesis

Structural hypothesis & rationale

Structural hypothesis

Boron sublattice retains a graphite-like motif; magnesium occupies interlayer sites with hydrogen forming bridging H-H pairs.

Expected EPC potential

B-derived σ-bands plus hydrogen vibrations could yield moderate to strong coupling, but quantitative estimates require DFPT.

Tc rationale

Inspired by MgB2 anisotropic coupling; hydrogen incorporation hypothesized to enhance phonon spectrum without destabilizing the lattice.

Synthesis pathway

Hydrogenation of MgB2 powder in a hydrogen atmosphere at moderate pressure with subsequent quenching.

03

Risks

Stability & limitations

Stability risk

Possible decomposition into MgH2 and amorphous boron domains.

Phonon stability risk

Low-pressure stability of bridging H-H pairs is uncertain and may show soft modes.

Limitations

  • Phase boundary with MgH2 + B is not characterized.
  • Hydrogen content is speculative.
04

Evidence

X-Score evidence panel

Recommended next validation step: DFT relaxation.

X-Score68·Promising
#SubscoreWeightValue
  1. 01Thermodynamic Stability15%58
  2. 02Phonon Stability15%69
  3. 03EPC Potential20%75
  4. 04DOS / Fermi-Level Relevance10%64
  5. 05Pressure Feasibility15%58
  6. 06Synthesis Feasibility10%74
  7. 07Novelty5%63
  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. 01Generatedcurrent
  2. 02Awaiting DFT
  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 anisotropic Eliashberg
  • Experimental quench-recovery 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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