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  1. Third-Parties
  2. MatprojStructure
  3. mp-709432

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-709432
  • 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: 144
  • Number of elements: 6
  • Element list: ['Na', 'H', 'C', 'S', 'O', 'F']
  • Chemical System: C-F-H-Na-O-S
  • Density: 1.8241429005985719
  • Atomic Density: 0.0635505654664551
  • Unit Cell Volume: 2265.9121747077106
  • Molar Volume: 9.476140323533018
  • Full Formula: Na4 H12 C16 S16 O48 F48
  • Reduced Formula: NaH3C4S4(OF)12
  • Formula Anonymous: AB3C4D4E12F12
  • Spacegroup Number: 199
  • Spacegroup Symbol: I2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -842.8184645900001
  • Final energy per atom: -5.852906004097223
  • 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.