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  1. Third-Parties
  2. MatprojStructure
  3. mp-680169

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-680169
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 189
  • Number of elements: 5
  • Element list: ['Na', 'S', 'Cl', 'O', 'F']
  • Chemical System: Cl-F-Na-O-S
  • Density: 2.5187911786201536
  • Atomic Density: 0.07324601697119225
  • Unit Cell Volume: 2580.3450865367045
  • Molar Volume: 8.221799640475352
  • Full Formula: Na63 S21 Cl3 O84 F18
  • Reduced Formula: Na21S7Cl(O14F3)2
  • Formula Anonymous: AB6C7D21E28
  • Spacegroup Number: 157
  • Spacegroup Symbol: P31m
  • Crystal System: trigonal
  • Pointgroup: 31m

Thermodynamics:

  • Final energy: -1070.87226014
  • Final energy per atom: -5.665990794391535
  • 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.