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  1. Third-Parties
  2. MatprojStructure
  3. mp-643643

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-643643
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 7
  • Element list: ['Ba', 'H', 'C', 'S', 'N', 'Cl', 'O']
  • Chemical System: Ba-C-Cl-H-N-O-S
  • Density: 2.8383348946671045
  • Atomic Density: 0.05494378528636879
  • Unit Cell Volume: 582.4134582867737
  • Molar Volume: 10.960549457254185
  • Full Formula: Ba4 H8 C4 S4 N4 Cl4 O4
  • Reduced Formula: BaH2CSNClO
  • Formula Anonymous: ABCDEFG2
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -191.73275138
  • Final energy per atom: -5.991648480625
  • 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.