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  1. Third-Parties
  2. MatprojStructure
  3. mp-600177

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-600177
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 6
  • Element list: ['K', 'H', 'C', 'Br', 'N', 'O']
  • Chemical System: Br-C-H-K-N-O
  • Density: 1.4884723599034402
  • Atomic Density: 0.07964311459914152
  • Unit Cell Volume: 1205.3772693745807
  • Molar Volume: 7.5614079011230855
  • Full Formula: K4 H52 C4 Br4 N4 O28
  • Reduced Formula: KH13CBrNO7
  • Formula Anonymous: ABCDE7F13
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -497.76348471000006
  • Final energy per atom: -5.1850362990625
  • 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.