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  1. Third-Parties
  2. MatprojStructure
  3. mp-1206598

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-1206598
  • 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: 8
  • Number of elements: 3
  • Element list: ['Ba', 'Th', 'N']
  • Chemical System: Ba-N-Th
  • Density: 8.285398567947903
  • Atomic Density: 0.050225003585878954
  • Unit Cell Volume: 159.28321411308463
  • Molar Volume: 11.990324201177676
  • Full Formula: Ba2 Th2 N4
  • Reduced Formula: BaThN2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -62.92133785
  • Final energy per atom: -7.86516723125
  • 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.