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  1. Third-Parties
  2. MatprojStructure
  3. mp-695436

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-695436
  • 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: 156
  • Number of elements: 5
  • Element list: ['H', 'C', 'S', 'N', 'O']
  • Chemical System: C-H-N-O-S
  • Density: 1.217719222293564
  • Atomic Density: 0.11704328132331962
  • Unit Cell Volume: 1332.8402812722466
  • Molar Volume: 5.145225502832988
  • Full Formula: H96 C32 S4 N8 O16
  • Reduced Formula: H24C8S(NO2)2
  • Formula Anonymous: AB2C4D8E24
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -849.15630732
  • Final energy per atom: -5.443309662307692
  • 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.