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  1. Third-Parties
  2. MatprojStructure
  3. mp-676601

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-676601
  • 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: 113
  • Number of elements: 3
  • Element list: ['K', 'Mo', 'S']
  • Chemical System: K-Mo-S
  • Density: 4.794690037779778
  • Atomic Density: 0.0483187825644157
  • Unit Cell Volume: 2338.6350814893813
  • Molar Volume: 12.46335366991427
  • Full Formula: K9 Mo48 S56
  • Reduced Formula: K9(Mo6S7)8
  • Formula Anonymous: A9B48C56
  • Spacegroup Number: 147
  • Spacegroup Symbol: P-3
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -829.03012773
  • Final energy per atom: -7.336549802920354
  • 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.