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  1. Third-Parties
  2. MatprojStructure
  3. mp-989542

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-989542
  • 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: 10
  • Number of elements: 4
  • Element list: ['Ba', 'Tl', 'N', 'Cl']
  • Chemical System: Ba-Cl-N-Tl
  • Density: 5.278870836294444
  • Atomic Density: 0.024793630733496823
  • Unit Cell Volume: 403.32939162838085
  • Molar Volume: 24.289063690312755
  • Full Formula: Ba6 Tl2 N1 Cl1
  • Reduced Formula: Ba6Tl2NCl
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -33.56847309
  • Final energy per atom: -3.356847309
  • 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.