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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199631

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-1199631
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['Na', 'Ca', 'Al', 'O', 'F']
  • Chemical System: Al-Ca-F-Na-O
  • Density: 2.773780453622766
  • Atomic Density: 0.07591420924312425
  • Unit Cell Volume: 526.9105797031391
  • Molar Volume: 7.932824197263757
  • Full Formula: Na4 Ca4 Al4 O4 F24
  • Reduced Formula: NaCaAlOF6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -229.16905648
  • Final energy per atom: -5.729226412
  • 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.