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  1. Third-Parties
  2. MatprojStructure
  3. mp-600217

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-600217
  • 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: 176
  • Number of elements: 6
  • Element list: ['H', 'C', 'Se', 'S', 'Br', 'N']
  • Chemical System: Br-C-H-N-S-Se
  • Density: 1.8182402425448734
  • Atomic Density: 0.07187692891700852
  • Unit Cell Volume: 2448.6299380322084
  • Molar Volume: 8.378405770443203
  • Full Formula: H80 C40 Se8 S16 Br8 N24
  • Reduced Formula: H10C5SeS2BrN3
  • Formula Anonymous: ABC2D3E5F10
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -980.09447108
  • Final energy per atom: -5.568718585681818
  • 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.