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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197738

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-1197738
  • 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: 6
  • Element list: ['Cu', 'H', 'C', 'S', 'Br', 'N']
  • Chemical System: Br-C-Cu-H-N-S
  • Density: 1.7762383123946441
  • Atomic Density: 0.07479996662573686
  • Unit Cell Volume: 2780.7499038165643
  • Molar Volume: 8.050993913047986
  • Full Formula: Cu8 H96 C24 S24 Br8 N48
  • Reduced Formula: CuH12C3S3BrN6
  • Formula Anonymous: ABC3D3E6F12
  • Spacegroup Number: 96
  • Spacegroup Symbol: P4_32_12
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -1180.32112607
  • Final energy per atom: -5.674620798413462
  • 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.