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  1. Third-Parties
  2. MatprojStructure
  3. mp-1215031

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-1215031
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 116
  • Number of elements: 4
  • Element list: ['B', 'C', 'Xe', 'F']
  • Chemical System: B-C-F-Xe
  • Density: 2.420706759385745
  • Atomic Density: 0.07224349500328998
  • Unit Cell Volume: 1605.6808989476124
  • Molar Volume: 8.33589343888436
  • Full Formula: B4 C40 Xe4 F68
  • Reduced Formula: BC10XeF17
  • Formula Anonymous: ABC10D17
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -682.4972667100001
  • Final energy per atom: -5.883597126810345
  • 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.