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  1. Third-Parties
  2. MatprojStructure
  3. mp-729543

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-729543
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 5
  • Element list: ['Zr', 'Mn', 'H', 'O', 'F']
  • Chemical System: F-H-Mn-O-Zr
  • Density: 2.5720592403022677
  • Atomic Density: 0.10172033223604562
  • Unit Cell Volume: 452.2203082590743
  • Molar Volume: 5.9202920671016
  • Full Formula: Zr2 Mn2 H20 O10 F12
  • Reduced Formula: ZrMnH10O5F6
  • Formula Anonymous: ABC5D6E10
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -272.13343797
  • Final energy per atom: -5.915944303695652
  • 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.