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  1. Third-Parties
  2. MatprojStructure
  3. mp-560581

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-560581
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 7
  • Element list: ['Li', 'Be', 'H', 'C', 'N', 'O', 'F']
  • Chemical System: Be-C-F-H-Li-N-O
  • Density: 1.5178787625642614
  • Atomic Density: 0.1094121730725346
  • Unit Cell Volume: 621.5030566564062
  • Molar Volume: 5.504086602875197
  • Full Formula: Li4 Be4 H32 C4 N4 O4 F16
  • Reduced Formula: LiBeH8CNOF4
  • Formula Anonymous: ABCDEF4G8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -361.25025887
  • Final energy per atom: -5.3125038069117645
  • 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.