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  1. Third-Parties
  2. MatprojStructure
  3. mp-601228

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-601228
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 6
  • Element list: ['Na', 'H', 'C', 'S', 'O', 'F']
  • Chemical System: C-F-H-Na-O-S
  • Density: 1.6372228894978231
  • Atomic Density: 0.06224677835779934
  • Unit Cell Volume: 771.1242455648428
  • Molar Volume: 9.674622396333938
  • Full Formula: Na4 H8 C4 S4 O16 F12
  • Reduced Formula: NaH2CSO4F3
  • Formula Anonymous: ABCD2E3F4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -247.27038333
  • Final energy per atom: -5.151466319374999
  • 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.