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  1. Third-Parties
  2. MatprojStructure
  3. mp-540862

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-540862
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Mg', 'Al', 'F']
  • Chemical System: Al-Ba-Ca-F-Mg
  • Density: 4.054001410143387
  • Atomic Density: 0.07409588010794346
  • Unit Cell Volume: 539.841080795959
  • Molar Volume: 8.127497441459495
  • Full Formula: Ba4 Ca2 Mg2 Al4 F28
  • Reduced Formula: Ba2CaMgAl2F14
  • Formula Anonymous: ABC2D2E14
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -245.18896875
  • Final energy per atom: -6.12972421875
  • 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.