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  1. Third-Parties
  2. MatprojStructure
  3. mp-695095

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-695095
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 81
  • Number of elements: 5
  • Element list: ['Ca', 'Si', 'S', 'Cl', 'O']
  • Chemical System: Ca-Cl-O-S-Si
  • Density: 2.873196827056635
  • Atomic Density: 0.07146043267981672
  • Unit Cell Volume: 1133.4943963035594
  • Molar Volume: 8.427238031125011
  • Full Formula: Ca19 Si6 S6 Cl2 O48
  • Reduced Formula: Ca19Si6S6(ClO24)2
  • Formula Anonymous: A2B6C6D19E48
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -583.61159427
  • Final energy per atom: -7.20508141074074
  • 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.