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  1. Third-Parties
  2. MatprojStructure
  3. mp-638469

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-638469
  • 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: 34
  • Number of elements: 5
  • Element list: ['Ba', 'C', 'S', 'O', 'F']
  • Chemical System: Ba-C-F-O-S
  • Density: 2.753458906194408
  • Atomic Density: 0.06473288302678
  • Unit Cell Volume: 525.235373588014
  • Molar Volume: 9.303062799641785
  • Full Formula: Ba2 C4 S4 O12 F12
  • Reduced Formula: BaC2S2(OF)6
  • Formula Anonymous: AB2C2D6E6
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -211.25430831
  • Final energy per atom: -6.213362009117647
  • 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.