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  1. Third-Parties
  2. MatprojStructure
  3. mp-557371

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-557371
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 4
  • Element list: ['Ca', 'Bi', 'B', 'O']
  • Chemical System: B-Bi-Ca-O
  • Density: 6.16025343383586
  • Atomic Density: 0.0752421184355651
  • Unit Cell Volume: 637.9405710261286
  • Molar Volume: 8.003683156737758
  • Full Formula: Ca4 Bi8 B8 O28
  • Reduced Formula: CaBi2B2O7
  • Formula Anonymous: AB2C2D7
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -351.65271969
  • Final energy per atom: -7.326098326875001
  • 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.