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  1. Third-Parties
  2. MatprojStructure
  3. mp-561234

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-561234
  • 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: 60
  • Number of elements: 4
  • Element list: ['Ba', 'Na', 'Zr', 'F']
  • Chemical System: Ba-F-Na-Zr
  • Density: 4.349304156766344
  • Atomic Density: 0.07120685425267313
  • Unit Cell Volume: 842.6155126456464
  • Molar Volume: 8.45724870618607
  • Full Formula: Ba4 Na4 Zr8 F44
  • Reduced Formula: BaNaZr2F11
  • Formula Anonymous: ABC2D11
  • Spacegroup Number: 88
  • Spacegroup Symbol: I4_1/a
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -403.37126517
  • Final energy per atom: -6.7228544195
  • 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.