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  1. Third-Parties
  2. MatprojStructure
  3. mp-1238434

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-1238434
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 6
  • Element list: ['K', 'Ti', 'Fe', 'H', 'S', 'O']
  • Chemical System: Fe-H-K-O-S-Ti
  • Density: 2.4268500706813474
  • Atomic Density: 0.07115224589801225
  • Unit Cell Volume: 899.4796888314096
  • Molar Volume: 8.463739526412105
  • Full Formula: K6 Ti2 Fe2 H8 S8 O38
  • Reduced Formula: K3TiFeH4S4O19
  • Formula Anonymous: ABC3D4E4F19
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -398.69813823
  • Final energy per atom: -6.22965840984375
  • 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.