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  1. Third-Parties
  2. MatprojStructure
  3. mp-1147549

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-1147549
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'Bi', 'O']
  • Chemical System: Ba-Bi-Ca-O
  • Density: 6.955046954660102
  • Atomic Density: 0.05948118576438136
  • Unit Cell Volume: 336.24077501118745
  • Molar Volume: 10.124446381844306
  • Full Formula: Ba4 Ca1 Bi3 O12
  • Reduced Formula: Ba4Ca(BiO4)3
  • Formula Anonymous: AB3C4D12
  • Spacegroup Number: 229
  • Spacegroup Symbol: Im-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -127.97847196
  • Final energy per atom: -6.398923598
  • 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.