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  1. Third-Parties
  2. MatprojStructure
  3. mp-1147711

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-1147711
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 4
  • Element list: ['Ba', 'Pd', 'Br', 'O']
  • Chemical System: Ba-Br-O-Pd
  • Density: 6.278575979110546
  • Atomic Density: 0.0506809546983662
  • Unit Cell Volume: 276.23789021581547
  • Molar Volume: 11.88245327232191
  • Full Formula: Ba4 Pd3 Br1 O6
  • Reduced Formula: Ba4Pd3BrO6
  • Formula Anonymous: AB3C4D6
  • Spacegroup Number: 229
  • Spacegroup Symbol: Im-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -81.24048351
  • Final energy per atom: -5.802891679285715
  • 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.