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  1. Third-Parties
  2. MatprojStructure
  3. mp-676643

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-676643
  • 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: 8
  • Number of elements: 3
  • Element list: ['Ba', 'N', 'F']
  • Chemical System: Ba-F-N
  • Density: 5.3249113576697
  • Atomic Density: 0.04169207464749762
  • Unit Cell Volume: 191.88299137520048
  • Molar Volume: 14.44432979389154
  • Full Formula: Ba4 N2 F2
  • Reduced Formula: Ba2NF
  • Formula Anonymous: ABC2
  • Spacegroup Number: 141
  • Spacegroup Symbol: I4_1/amd
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -43.09036241
  • Final energy per atom: -5.38629530125
  • 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.