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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196575

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-1196575
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 112
  • Number of elements: 6
  • Element list: ['H', 'C', 'S', 'Br', 'N', 'O']
  • Chemical System: Br-C-H-N-O-S
  • Density: 1.7145624473756245
  • Atomic Density: 0.0830487722847788
  • Unit Cell Volume: 1348.6051258644238
  • Molar Volume: 7.2513302657259615
  • Full Formula: H64 C16 S8 Br8 N8 O8
  • Reduced Formula: H8C2SBrNO
  • Formula Anonymous: ABCDE2F8
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -561.0129058499999
  • Final energy per atom: -5.009043802232142
  • 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.