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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228710

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-1228710
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['Ba', 'Br', 'Cl', 'F']
  • Chemical System: Ba-Br-Cl-F
  • Density: 4.901669448119931
  • Atomic Density: 0.04581427978341061
  • Unit Cell Volume: 785.7812055584388
  • Molar Volume: 13.14468062898726
  • Full Formula: Ba12 Br3 Cl2 F19
  • Reduced Formula: Ba12Br3Cl2F19
  • Formula Anonymous: A2B3C12D19
  • Spacegroup Number: 38
  • Spacegroup Symbol: Amm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -207.1567922
  • Final energy per atom: -5.754355338888889
  • 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.