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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197163

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-1197163
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 5
  • Element list: ['Li', 'Ca', 'B', 'O', 'F']
  • Chemical System: B-Ca-F-Li-O
  • Density: 2.6678012173936847
  • Atomic Density: 0.08364987236862527
  • Unit Cell Volume: 526.001998019822
  • Molar Volume: 7.199222891174114
  • Full Formula: Li5 Ca9 B7 O21 F2
  • Reduced Formula: Li5Ca9B7O21F2
  • Formula Anonymous: A2B5C7D9E21
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -321.56650068
  • Final energy per atom: -7.30832956090909
  • 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.