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  1. Third-Parties
  2. MatprojStructure
  3. mp-698271

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-698271
  • 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: 114
  • Number of elements: 6
  • Element list: ['Ca', 'Ni', 'H', 'C', 'S', 'O']
  • Chemical System: C-Ca-H-Ni-O-S
  • Density: 1.8305402083146498
  • Atomic Density: 0.06051791640746116
  • Unit Cell Volume: 1883.7396719419296
  • Molar Volume: 9.95100478914958
  • Full Formula: Ca6 Ni4 H16 C20 S16 O52
  • Reduced Formula: Ca3Ni2H8C10(S4O13)2
  • Formula Anonymous: A2B3C8D8E10F26
  • Spacegroup Number: 68
  • Spacegroup Symbol: Ccce1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -718.81841109
  • Final energy per atom: -6.305424658684211
  • 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.