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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197978

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-1197978
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 112
  • Number of elements: 5
  • Element list: ['K', 'Bi', 'H', 'Cl', 'O']
  • Chemical System: Bi-Cl-H-K-O
  • Density: 2.790730658908263
  • Atomic Density: 0.04701285121366363
  • Unit Cell Volume: 2382.327323458501
  • Molar Volume: 12.809562927018879
  • Full Formula: K16 Bi8 H32 Cl40 O16
  • Reduced Formula: K2BiH4Cl5O2
  • Formula Anonymous: AB2C2D4E5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -491.48757914
  • Final energy per atom: -4.388281956607143
  • 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.