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  1. Third-Parties
  2. MatprojStructure
  3. mp-559029

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-559029
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 112
  • Number of elements: 6
  • Element list: ['Rb', 'C', 'S', 'N', 'O', 'F']
  • Chemical System: C-F-N-O-Rb-S
  • Density: 2.3803805946145444
  • Atomic Density: 0.06125742834314243
  • Unit Cell Volume: 1828.3496880184987
  • Molar Volume: 9.830874267633467
  • Full Formula: Rb8 C16 S16 N8 O32 F32
  • Reduced Formula: RbC2S2N(OF)4
  • Formula Anonymous: ABC2D2E4F4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -674.78040153
  • Final energy per atom: -6.024825013660714
  • 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.