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  1. Third-Parties
  2. MatprojStructure
  3. mp-1200941

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-1200941
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 4
  • Element list: ['H', 'C', 'Br', 'N']
  • Chemical System: Br-C-H-N
  • Density: 1.6506033349309384
  • Atomic Density: 0.07680916274241732
  • Unit Cell Volume: 937.388163459807
  • Molar Volume: 7.8403937043233976
  • Full Formula: H44 C16 Br8 N4
  • Reduced Formula: H11C4Br2N
  • Formula Anonymous: AB2C4D11
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -361.47608558
  • Final energy per atom: -5.020501188611111
  • 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.