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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214425

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-1214425
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 176
  • Number of elements: 3
  • Element list: ['C', 'Br', 'F']
  • Chemical System: Br-C-F
  • Density: 2.1591606533275036
  • Atomic Density: 0.07241718239526487
  • Unit Cell Volume: 2430.3624385627586
  • Molar Volume: 8.315900399341924
  • Full Formula: C96 Br8 F72
  • Reduced Formula: C12BrF9
  • Formula Anonymous: AB9C12
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1186.94549952
  • Final energy per atom: -6.74400852
  • 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.