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  1. Third-Parties
  2. MatprojStructure
  3. mp-1029502

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-1029502
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 3
  • Element list: ['Ba', 'Nb', 'N']
  • Chemical System: Ba-N-Nb
  • Density: 5.298203151037149
  • Atomic Density: 0.058904370715479826
  • Unit Cell Volume: 1426.0401898822959
  • Molar Volume: 10.223588991533706
  • Full Formula: Ba12 Nb24 N48
  • Reduced Formula: Ba(NbN2)2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -758.5034912699999
  • Final energy per atom: -9.029803467499999
  • 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.