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  1. Third-Parties
  2. MatprojStructure
  3. mp-555845

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-555845
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 4
  • Element list: ['Ba', 'Li', 'Zr', 'F']
  • Chemical System: Ba-F-Li-Zr
  • Density: 4.468081755390938
  • Atomic Density: 0.07534299756934613
  • Unit Cell Volume: 398.1790075764881
  • Molar Volume: 7.992966771009059
  • Full Formula: Ba2 Li2 Zr4 F22
  • Reduced Formula: BaLiZr2F11
  • Formula Anonymous: ABC2D11
  • Spacegroup Number: 87
  • Spacegroup Symbol: I4/m
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -203.2709038
  • Final energy per atom: -6.775696793333334
  • 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.