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  1. Third-Parties
  2. MatprojStructure
  3. mp-6885

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-6885
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Tl', 'Cu', 'O']
  • Chemical System: Ba-Ca-Cu-O-Tl
  • Density: 7.0682716048134395
  • Atomic Density: 0.06524638904755349
  • Unit Cell Volume: 229.8977800758837
  • Molar Volume: 9.229845280189966
  • Full Formula: Ba2 Ca1 Tl2 Cu2 O8
  • Reduced Formula: Ba2CaTl2(CuO4)2
  • Formula Anonymous: AB2C2D2E8
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -86.60196699
  • Final energy per atom: -5.773464465999999
  • 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.