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  1. Third-Parties
  2. MatprojStructure
  3. mp-733972

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-733972
  • 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: 18
  • Number of elements: 5
  • Element list: ['Ba', 'C', 'S', 'N', 'O']
  • Chemical System: Ba-C-N-O-S
  • Density: 2.5020678860253436
  • Atomic Density: 0.047500774124733476
  • Unit Cell Volume: 378.9411926789519
  • Molar Volume: 12.677984455971833
  • Full Formula: Ba2 C4 S4 N4 O4
  • Reduced Formula: BaC2S2(NO)2
  • Formula Anonymous: AB2C2D2E2
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -120.07843597
  • Final energy per atom: -6.671024220555555
  • 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.