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  1. Third-Parties
  2. MatprojStructure
  3. mp-1181372

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-1181372
  • 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: 16
  • Number of elements: 4
  • Element list: ['Fe', 'Br', 'N', 'O']
  • Chemical System: Br-Fe-N-O
  • Density: 2.235377059553703
  • Atomic Density: 0.047701346683809036
  • Unit Cell Volume: 335.42029968371475
  • Molar Volume: 12.624676615354462
  • Full Formula: Fe2 Br2 N6 O6
  • Reduced Formula: FeBr(NO)3
  • Formula Anonymous: ABC3D3
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -103.48680079
  • Final energy per atom: -6.467925049375
  • 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.