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  1. Third-Parties
  2. MatprojStructure
  3. mp-1193655

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-1193655
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 27
  • Number of elements: 4
  • Element list: ['Ca', 'H', 'S', 'O']
  • Chemical System: Ca-H-O-S
  • Density: 1.9645211832664689
  • Atomic Density: 0.0742204012064572
  • Unit Cell Volume: 363.78138033631365
  • Molar Volume: 8.113861771305102
  • Full Formula: Ca1 H6 S4 O16
  • Reduced Formula: CaH6(SO4)4
  • Formula Anonymous: AB4C6D16
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -166.83342219
  • Final energy per atom: -6.179015636666667
  • 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.