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  1. Third-Parties
  2. MatprojStructure
  3. mp-555919

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-555919
  • 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: 54
  • Number of elements: 5
  • Element list: ['K', 'H', 'C', 'S', 'O']
  • Chemical System: C-H-K-O-S
  • Density: 1.5605445067520543
  • Atomic Density: 0.05782366836348104
  • Unit Cell Volume: 933.8736460052073
  • Molar Volume: 10.414663978329203
  • Full Formula: K6 H18 C12 S12 O6
  • Reduced Formula: KH3C2S2O
  • Formula Anonymous: ABC2D2E3
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -291.13189432
  • Final energy per atom: -5.391331376296296
  • 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.