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  1. Third-Parties
  2. MatprojStructure
  3. mp-559708

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-559708
  • 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: 40
  • Number of elements: 4
  • Element list: ['Li', 'Zr', 'Be', 'F']
  • Chemical System: Be-F-Li-Zr
  • Density: 2.9233915201267098
  • Atomic Density: 0.095197812519012
  • Unit Cell Volume: 420.1777219619577
  • Molar Volume: 6.325923464677631
  • Full Formula: Li12 Zr2 Be2 F24
  • Reduced Formula: Li6ZrBeF12
  • Formula Anonymous: ABC6D12
  • Spacegroup Number: 141
  • Spacegroup Symbol: I4_1/amd
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -231.63981392
  • Final energy per atom: -5.790995348
  • 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.