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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199057

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-1199057
  • 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: 72
  • Number of elements: 6
  • Element list: ['Ba', 'Na', 'B', 'Cl', 'O', 'F']
  • Chemical System: B-Ba-Cl-F-Na-O
  • Density: 3.782726046600221
  • Atomic Density: 0.07871444563211896
  • Unit Cell Volume: 914.6986861407918
  • Molar Volume: 7.650617001287373
  • Full Formula: Ba8 Na2 B20 Cl2 O36 F4
  • Reduced Formula: Ba4NaB10Cl(O9F)2
  • Formula Anonymous: ABC2D4E10F18
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -563.59177124
  • Final energy per atom: -7.8276634894444435
  • 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.