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  1. Third-Parties
  2. MatprojStructure
  3. mp-570157

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-570157
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['Zr', 'Br', 'N']
  • Chemical System: Br-N-Zr
  • Density: 4.498240646416016
  • Atomic Density: 0.04389620911870984
  • Unit Cell Volume: 136.68606288470195
  • Molar Volume: 13.719045177031449
  • Full Formula: Zr2 Br2 N2
  • Reduced Formula: ZrBrN
  • Formula Anonymous: ABC
  • Spacegroup Number: 59
  • Spacegroup Symbol: Pmmn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -48.37501406
  • Final energy per atom: -8.062502343333334
  • 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.