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  1. Third-Parties
  2. MatprojStructure
  3. mp-1018099

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-1018099
  • 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: 4
  • Number of elements: 3
  • Element list: ['Ba', 'N', 'Cl']
  • Chemical System: Ba-Cl-N
  • Density: 4.677565301589107
  • Atomic Density: 0.03476429002537818
  • Unit Cell Volume: 115.06059801825296
  • Molar Volume: 17.32277792989241
  • Full Formula: Ba2 N1 Cl1
  • Reduced Formula: Ba2NCl
  • Formula Anonymous: ABC2
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -20.200493320000003
  • Final energy per atom: -5.050123330000001
  • 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.