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  1. Third-Parties
  2. MatprojStructure
  3. mp-1200643

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-1200643
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 5
  • Element list: ['K', 'H', 'C', 'S', 'N']
  • Chemical System: C-H-K-N-S
  • Density: 1.7878616471473663
  • Atomic Density: 0.04959594757849833
  • Unit Cell Volume: 967.821008440814
  • Molar Volume: 12.14240488190777
  • Full Formula: K8 H8 C8 S16 N8
  • Reduced Formula: KHCS2N
  • Formula Anonymous: ABCDE2
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -267.23441158
  • Final energy per atom: -5.567383574583334
  • 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.