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  1. Third-Parties
  2. MatprojStructure
  3. mp-1246438

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-1246438
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 3
  • Element list: ['Ba', 'Fe', 'N']
  • Chemical System: Ba-Fe-N
  • Density: 6.153401003286727
  • Atomic Density: 0.05753166961577478
  • Unit Cell Volume: 625.7423127196895
  • Molar Volume: 10.467523018571969
  • Full Formula: Ba12 Fe8 N16
  • Reduced Formula: Ba3(FeN2)2
  • Formula Anonymous: A2B3C4
  • Spacegroup Number: 52
  • Spacegroup Symbol: Pnna
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -242.8199874
  • Final energy per atom: -6.7449996500000005
  • 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.