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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204113

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-1204113
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 208
  • Number of elements: 5
  • Element list: ['H', 'C', 'Se', 'Br', 'N']
  • Chemical System: Br-C-H-N-Se
  • Density: 2.640880063107955
  • Atomic Density: 0.05231174350994057
  • Unit Cell Volume: 3976.162636607107
  • Molar Volume: 11.512024558798426
  • Full Formula: H96 C32 Se24 Br48 N8
  • Reduced Formula: H12C4Se3Br6N
  • Formula Anonymous: AB3C4D6E12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -918.05178441
  • Final energy per atom: -4.4137105019711536
  • 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.