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  1. Third-Parties
  2. MatprojStructure
  3. mp-558178

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-558178
  • 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: 18
  • Number of elements: 5
  • Element list: ['K', 'C', 'Br', 'N', 'O']
  • Chemical System: Br-C-K-N-O
  • Density: 2.3943410245683547
  • Atomic Density: 0.05818724807257762
  • Unit Cell Volume: 309.34612988654135
  • Molar Volume: 10.34958854298886
  • Full Formula: K2 C2 Br2 N4 O8
  • Reduced Formula: KCBr(NO2)2
  • Formula Anonymous: ABCD2E4
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -110.86974342
  • Final energy per atom: -6.15943019
  • 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.