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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197215

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-1197215
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 5
  • Element list: ['H', 'C', 'S', 'N', 'O']
  • Chemical System: C-H-N-O-S
  • Density: 1.8475047474551194
  • Atomic Density: 0.10919330647058903
  • Unit Cell Volume: 604.432653733926
  • Molar Volume: 5.515118970797033
  • Full Formula: H24 C4 S2 N20 O16
  • Reduced Formula: H12C2S(N5O4)2
  • Formula Anonymous: AB2C8D10E12
  • Spacegroup Number: 43
  • Spacegroup Symbol: Fdd2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -415.55422977
  • Final energy per atom: -6.296276208636364
  • 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.