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  1. Third-Parties
  2. MatprojStructure
  3. mp-4829

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-4829
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 3
  • Element list: ['Na', 'Th', 'F']
  • Chemical System: F-Na-Th
  • Density: 5.258120530748769
  • Atomic Density: 0.07269909412819663
  • Unit Cell Volume: 123.79796623228233
  • Molar Volume: 8.283653093917014
  • Full Formula: Na2 Th1 F6
  • Reduced Formula: Na2ThF6
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 150
  • Spacegroup Symbol: P321
  • Crystal System: trigonal
  • Pointgroup: 321

Thermodynamics:

  • Final energy: -56.13571951
  • Final energy per atom: -6.237302167777778
  • 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.