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  1. Third-Parties
  2. MatprojStructure
  3. mp-554401

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-554401
  • 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: 26
  • Number of elements: 5
  • Element list: ['Ba', 'Cu', 'Te', 'Cl', 'O']
  • Chemical System: Ba-Cl-Cu-O-Te
  • Density: 4.812332015456409
  • Atomic Density: 0.05487768193130246
  • Unit Cell Volume: 473.7809449121336
  • Molar Volume: 10.973752075641054
  • Full Formula: Ba2 Cu4 Te4 Cl4 O12
  • Reduced Formula: BaCu2Te2(ClO3)2
  • Formula Anonymous: AB2C2D2E6
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -142.6320341
  • Final energy per atom: -5.485847465384615
  • 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.