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  1. Third-Parties
  2. MatprojStructure
  3. mp-540627

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-540627
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 4
  • Element list: ['K', 'Ba', 'S', 'O']
  • Chemical System: Ba-K-O-S
  • Density: 2.286844843203499
  • Atomic Density: 0.04693141881799435
  • Unit Cell Volume: 1150.615117974985
  • Molar Volume: 12.831789261165492
  • Full Formula: K4 Ba2 S24 O24
  • Reduced Formula: K2Ba(SO)12
  • Formula Anonymous: AB2C12D12
  • Spacegroup Number: 13
  • Spacegroup Symbol: P12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -307.69710125
  • Final energy per atom: -5.698094467592592
  • 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.