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  1. Third-Parties
  2. MatprojStructure
  3. mp-707928

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-707928
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 5
  • Element list: ['H', 'C', 'S', 'N', 'O']
  • Chemical System: C-H-N-O-S
  • Density: 1.6366565038256535
  • Atomic Density: 0.08204047820477452
  • Unit Cell Volume: 1023.8848168380307
  • Molar Volume: 7.340450582173141
  • Full Formula: H32 C8 S12 N8 O24
  • Reduced Formula: H8C2S3(NO3)2
  • Formula Anonymous: A2B2C3D6E8
  • Spacegroup Number: 13
  • Spacegroup Symbol: P12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -481.9620036
  • Final energy per atom: -5.7376429
  • 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.