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  1. Third-Parties
  2. MatprojStructure
  3. mp-570453

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-570453
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['Ba', 'W', 'N', 'Cl']
  • Chemical System: Ba-Cl-N-W
  • Density: 4.9550375409161385
  • Atomic Density: 0.038163771250413474
  • Unit Cell Volume: 576.4629458563178
  • Molar Volume: 15.779731831231839
  • Full Formula: Ba8 W2 N8 Cl4
  • Reduced Formula: Ba4W(N2Cl)2
  • Formula Anonymous: AB2C4D4
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -151.03074497
  • Final energy per atom: -6.865033862272727
  • 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.