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  1. Third-Parties
  2. MatprojStructure
  3. mp-542818

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-542818
  • 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: 20
  • Number of elements: 3
  • Element list: ['Ba', 'V', 'S']
  • Chemical System: Ba-S-V
  • Density: 4.199591193725612
  • Atomic Density: 0.04445303055016186
  • Unit Cell Volume: 449.9130824709808
  • Molar Volume: 13.547199562028673
  • Full Formula: Ba4 V4 S12
  • Reduced Formula: BaVS3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -127.02441621
  • Final energy per atom: -6.3512208105
  • 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.