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  1. Third-Parties
  2. MatprojStructure
  3. mp-696490

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-696490
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 4
  • Element list: ['Ca', 'H', 'S', 'O']
  • Chemical System: Ca-H-O-S
  • Density: 2.4323802318473815
  • Atomic Density: 0.07372337601334625
  • Unit Cell Volume: 705.3393755406205
  • Molar Volume: 8.168563467454073
  • Full Formula: Ca8 H8 S8 O28
  • Reduced Formula: Ca2H2S2O7
  • Formula Anonymous: A2B2C2D7
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -331.16133983
  • Final energy per atom: -6.368487304423076
  • 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.