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  1. Third-Parties
  2. MatprojStructure
  3. mp-557856

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-557856
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 4
  • Element list: ['B', 'Cl', 'O', 'F']
  • Chemical System: B-Cl-F-O
  • Density: 2.196156888650325
  • Atomic Density: 0.06859003488542878
  • Unit Cell Volume: 233.27003735638905
  • Molar Volume: 8.779906250316458
  • Full Formula: B2 Cl2 O4 F8
  • Reduced Formula: BCl(OF2)2
  • Formula Anonymous: ABC2D4
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -83.32361581
  • Final energy per atom: -5.207725988125
  • 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.