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  1. Third-Parties
  2. MatprojStructure
  3. mp-568396

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-568396
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 3
  • Element list: ['Ba', 'Fe', 'Br']
  • Chemical System: Ba-Br-Fe
  • Density: 3.412129521716593
  • Atomic Density: 0.025446869859749744
  • Unit Cell Volume: 3458.185642674774
  • Molar Volume: 23.66554626636199
  • Full Formula: Ba8 Fe16 Br64
  • Reduced Formula: Ba(FeBr4)2
  • Formula Anonymous: AB2C8
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -377.06556091
  • Final energy per atom: -4.284835919431818
  • 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.