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  1. Third-Parties
  2. MatprojStructure
  3. mp-720360

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-720360
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 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: 2.692283060140446
  • Atomic Density: 0.0745289149394247
  • Unit Cell Volume: 1113.6617253513
  • Molar Volume: 8.080274300108421
  • Full Formula: Na13 Ca7 S12 Cl1 O48 F2
  • Reduced Formula: Na13Ca7S12Cl(O24F)2
  • Formula Anonymous: AB2C7D12E13F48
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -529.5154251299999
  • Final energy per atom: -6.379703917228915
  • 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.