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  1. Third-Parties
  2. MatprojStructure
  3. mp-24445

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-24445
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 82
  • Number of elements: 4
  • Element list: ['Nd', 'H', 'S', 'O']
  • Chemical System: H-Nd-O-S
  • Density: 2.7973447175004997
  • Atomic Density: 0.09582295514026928
  • Unit Cell Volume: 855.744846106711
  • Molar Volume: 6.2846535584135985
  • Full Formula: Nd4 H32 S6 O40
  • Reduced Formula: Nd2H16S3O20
  • Formula Anonymous: A2B3C16D20
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -500.81351562
  • Final energy per atom: -6.1074818978048775
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.