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  1. Third-Parties
  2. MatprojStructure
  3. mp-1192072

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-1192072
  • 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: 24
  • Number of elements: 3
  • Element list: ['Ba', 'Zn', 'F']
  • Chemical System: Ba-F-Zn
  • Density: 5.036477522716691
  • Atomic Density: 0.06528989069120726
  • Unit Cell Volume: 367.5913643891601
  • Molar Volume: 9.223695577133224
  • Full Formula: Ba4 Zn4 F16
  • Reduced Formula: BaZnF4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -124.24232329
  • Final energy per atom: -5.176763470416667
  • 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.