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  1. Third-Parties
  2. MatprojStructure
  3. mp-695559

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-695559
  • 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: 83
  • Number of elements: 6
  • Element list: ['Na', 'Ca', 'S', 'Cl', 'O', 'F']
  • Chemical System: Ca-Cl-F-Na-O-S
  • Density: 2.665178028722948
  • Atomic Density: 0.07311230809451698
  • Unit Cell Volume: 1135.2397723882627
  • Molar Volume: 8.236835789966843
  • Full Formula: Na13 Ca7 S12 Cl2 O48 F1
  • Reduced Formula: Na13Ca7S12Cl2O48F
  • Formula Anonymous: AB2C7D12E13F48
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -526.2223105400001
  • Final energy per atom: -6.340027837831326
  • 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.