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  1. Third-Parties
  2. MatprojStructure
  3. mp-5587

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-5587
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 3
  • Element list: ['Ba', 'Zn', 'S']
  • Chemical System: Ba-S-Zn
  • Density: 4.384201256077431
  • Atomic Density: 0.036311921514412794
  • Unit Cell Volume: 660.9399612872045
  • Molar Volume: 16.5844728365854
  • Full Formula: Ba8 Zn4 S12
  • Reduced Formula: Ba2ZnS3
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -115.93332137
  • Final energy per atom: -4.830555057083333
  • 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.