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  1. Third-Parties
  2. MatprojStructure
  3. mp-698074

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-698074
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 45
  • Number of elements: 4
  • Element list: ['Ca', 'H', 'S', 'O']
  • Chemical System: Ca-H-O-S
  • Density: 2.633988864573282
  • Atomic Density: 0.08196233575523137
  • Unit Cell Volume: 549.0326695225716
  • Molar Volume: 7.347448928229975
  • Full Formula: Ca6 H6 S6 O27
  • Reduced Formula: Ca2H2S2O9
  • Formula Anonymous: A2B2C2D9
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -297.51926009
  • Final energy per atom: -6.611539113111111
  • 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.