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  1. Third-Parties
  2. MatprojStructure
  3. mp-6027

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-6027
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['Ba', 'Tl', 'Cu', 'O']
  • Chemical System: Ba-Cu-O-Tl
  • Density: 7.606665315628389
  • Atomic Density: 0.05977634864973888
  • Unit Cell Volume: 368.0385386017736
  • Molar Volume: 10.074454020748066
  • Full Formula: Ba4 Tl4 Cu2 O12
  • Reduced Formula: Ba2Tl2CuO6
  • Formula Anonymous: AB2C2D6
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -123.99818737
  • Final energy per atom: -5.636281244090909
  • 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.