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  1. Third-Parties
  2. MatprojStructure
  3. mp-23547

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-23547
  • 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: 21
  • Number of elements: 3
  • Element list: ['Ba', 'Cl', 'F']
  • Chemical System: Ba-Cl-F
  • Density: 4.891460452748406
  • Atomic Density: 0.04908825515462155
  • Unit Cell Volume: 427.8009054070625
  • Molar Volume: 12.26798699817512
  • Full Formula: Ba7 Cl2 F12
  • Reduced Formula: Ba7(ClF6)2
  • Formula Anonymous: A2B7C12
  • Spacegroup Number: 174
  • Spacegroup Symbol: P-6
  • Crystal System: hexagonal
  • Pointgroup: -6

Thermodynamics:

  • Final energy: -123.76717319
  • Final energy per atom: -5.893674913809524
  • 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.