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  1. Third-Parties
  2. MatprojStructure
  3. mp-561162

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-561162
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 128
  • Number of elements: 6
  • Element list: ['Co', 'B', 'H', 'Br', 'N', 'F']
  • Chemical System: B-Br-Co-F-H-N
  • Density: 2.150852941238098
  • Atomic Density: 0.10165765173885825
  • Unit Cell Volume: 1259.1280421154217
  • Molar Volume: 5.92394242537678
  • Full Formula: Co4 B4 H72 Br8 N24 F16
  • Reduced Formula: CoBH18Br2(N3F2)2
  • Formula Anonymous: ABC2D4E6F18
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -671.22451115
  • Final energy per atom: -5.243941493359375
  • 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.