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  1. Third-Parties
  2. MatprojStructure
  3. mp-1047950

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-1047950
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['Ba', 'Zn', 'Ni', 'F']
  • Chemical System: Ba-F-Ni-Zn
  • Density: 4.874620977894202
  • Atomic Density: 0.0744277318427274
  • Unit Cell Volume: 537.4340855169905
  • Molar Volume: 8.091259280512986
  • Full Formula: Ba4 Zn4 Ni4 F28
  • Reduced Formula: BaZnNiF7
  • Formula Anonymous: ABCD7
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -201.86361665
  • Final energy per atom: -5.04659041625
  • 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.