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  1. Third-Parties
  2. MatprojStructure
  3. mp-22958

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-22958
  • 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: 5
  • Number of elements: 3
  • Element list: ['K', 'Br', 'O']
  • Chemical System: Br-K-O
  • Density: 3.0090501228091187
  • Atomic Density: 0.05425409923836756
  • Unit Cell Volume: 92.15893490429727
  • Molar Volume: 11.099881565707106
  • Full Formula: K1 Br1 O3
  • Reduced Formula: KBrO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -22.83537234
  • Final energy per atom: -4.5670744679999995
  • 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.