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  1. Third-Parties
  2. MatprojStructure
  3. mp-29040

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-29040
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 3
  • Element list: ['Li', 'Zr', 'F']
  • Chemical System: F-Li-Zr
  • Density: 3.4053949734641202
  • Atomic Density: 0.07140887399127295
  • Unit Cell Volume: 728.2008116575965
  • Molar Volume: 8.433322671823646
  • Full Formula: Li6 Zr8 F38
  • Reduced Formula: Li3Zr4F19
  • Formula Anonymous: A3B4C19
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -352.25052662
  • Final energy per atom: -6.774048588846155
  • 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.