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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204585

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-1204585
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 6
  • Element list: ['Ba', 'Na', 'Al', 'B', 'Cl', 'O']
  • Chemical System: Al-B-Ba-Cl-Na-O
  • Density: 3.5533334032146042
  • Atomic Density: 0.06958308342387835
  • Unit Cell Volume: 1034.7342551838146
  • Molar Volume: 8.654604630431516
  • Full Formula: Ba8 Na2 Al4 B16 Cl6 O36
  • Reduced Formula: Ba4NaAl2B8(ClO6)3
  • Formula Anonymous: AB2C3D4E8F18
  • Spacegroup Number: 102
  • Spacegroup Symbol: P4_2nm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -550.9866991700001
  • Final energy per atom: -7.652593044027778
  • 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.