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  1. Third-Parties
  2. MatprojStructure
  3. mp-33872

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-33872
  • 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: 44
  • Number of elements: 3
  • Element list: ['Na', 'Zr', 'F']
  • Chemical System: F-Na-Zr
  • Density: 3.956805361148954
  • Atomic Density: 0.08082275778003606
  • Unit Cell Volume: 544.4011217700418
  • Molar Volume: 7.4510458754570275
  • Full Formula: Na7 Zr6 F31
  • Reduced Formula: Na7Zr6F31
  • Formula Anonymous: A6B7C31
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -284.11222823
  • Final energy per atom: -6.457096096136365
  • 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.