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  1. Third-Parties
  2. MatprojStructure
  3. mp-557872

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-557872
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 4
  • Element list: ['K', 'Mo', 'S', 'O']
  • Chemical System: K-Mo-O-S
  • Density: 2.587818958252672
  • Atomic Density: 0.05988484952561533
  • Unit Cell Volume: 1469.4868685001638
  • Molar Volume: 10.05620087168136
  • Full Formula: K16 Mo4 S12 O56
  • Reduced Formula: K4MoS3O14
  • Formula Anonymous: AB3C4D14
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -577.06075817
  • Final energy per atom: -6.557508615568182
  • 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.