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  1. Third-Parties
  2. MatprojStructure
  3. mp-1013549

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-1013549
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:40 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 5
  • Number of elements: 3
  • Element list: ['Ba', 'Bi', 'N']
  • Chemical System: Ba-Bi-N
  • Density: 5.965165266897355
  • Atomic Density: 0.028287298925987837
  • Unit Cell Volume: 176.75777433123696
  • Molar Volume: 21.28920394894048
  • Full Formula: Ba3 Bi1 N1
  • Reduced Formula: Ba3BiN
  • Formula Anonymous: ABC3
  • Spacegroup Number: 221
  • Spacegroup Symbol: Pm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -21.94768759
  • Final energy per atom: -4.389537518
  • 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.