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  1. Third-Parties
  2. MatprojStructure
  3. mp-1042364

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-1042364
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['Ca', 'Ta', 'Bi', 'O']
  • Chemical System: Bi-Ca-O-Ta
  • Density: 6.320013965565159
  • Atomic Density: 0.05970159834101758
  • Unit Cell Volume: 1071.9981001920553
  • Molar Volume: 10.087067896576784
  • Full Formula: Ca8 Ta8 Bi8 O40
  • Reduced Formula: CaTaBiO5
  • Formula Anonymous: ABCD5
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -525.24956646
  • Final energy per atom: -8.2070244759375
  • 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.