{
  "abstract": "Lanthanum polyhydrides, synthesized under extreme pressure, exhibit near-room-temperature superconductivity. Finding a precise arrangement of the hydrogen sublattice that is critical for understanding the strong electron-phonon coupling remains experimentally unresolved due to the small X-ray scattering form factor of hydrogen atoms. In this work, we attempt to computationally reconstruct hydrogen sublattices of the LaH$_{12}$ at 100-200 GPa combining unconstrained evolutionary searches and structure generation with fixed lanthanum sublattice. By implementing a similarity metric, we screen the computationally generated configurations against experimental powder X-ray diffraction data. We specifically identify the trigonal $R\\bar{3}$-LaH$_{12}$ and pseudo-hexagonal $C222_1$-La$_2$H$_{24}$ phases, which demonstrate close agreement with the experimental X-ray diffraction data. First-principles calculations confirm the metallic and superconducting nature of these hydrides. Crucially, our lattice dynamics analysis using the stochastic self-consistent harmonic approximation (SSCHA) indicates that these structures are dynamically stable. We reveal the presence of molecular H$_2$ units and soft phonon modes in the trigonal LaH$_{12}$ that suppresses superconductivity ($T_c \\ge 30$ K), while the hydrogen clathrate network in the $C222_1$ phase drives strong electron-phonon interactions, yielding the coupling parameters of $λ\\approx 1.83$, $ω_{\\log} \\approx 87.5$ meV and transition temperature of $T_c\\approx 150$ K at 150 GPa.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2611.06424",
  "author_total": 5,
  "authors": [
    {
      "name": "Khasan Akhmadiev"
    },
    {
      "name": "Di Zhou"
    },
    {
      "name": "Viktor V. Struzhkin"
    },
    {
      "name": "Alexander G. Kvashnin"
    },
    {
      "name": "Dmitrii V. Semenok"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/3s37swy29aehz.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2611.06424",
  "fulltext_url": null,
  "id": "3s37swy29aehz",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2611.06424",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "arxiv",
      "cond-mat.supr-con"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2611.06424",
  "pmcid": null,
  "pmid": null,
  "published": "2026-11-04",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/3s37swy29aehz.ris",
  "sources": [
    {
      "first_seen": "2026-11-05T15:20:56Z",
      "native_id": "2611.06424",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2611.06424"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Hydrogen sublattice in LaH$_{12}$: structural stability and possible ordering motifs",
  "title_text": "Hydrogen sublattice in LaH_12: structural stability and possible ordering motifs",
  "type": "preprint",
  "updated_at": "2026-11-09T00:20:20Z",
  "url": "https://research.draconitic.com/paper/3s37swy29aehz",
  "venue": "arXiv",
  "versions": []
}