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  1. Third-Parties
  2. MatprojStructure
  3. mp-1018096

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-1018096
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 3
  • Element list: ['Ba', 'N', 'F']
  • Chemical System: Ba-F-N
  • Density: 5.33616745099278
  • Atomic Density: 0.04178020567007119
  • Unit Cell Volume: 95.73911702558607
  • Molar Volume: 14.413860974154797
  • Full Formula: Ba2 N1 F1
  • Reduced Formula: Ba2NF
  • Formula Anonymous: ABC2
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -21.71777712
  • Final energy per atom: -5.42944428
  • 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.