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  1. Third-Parties
  2. MatprojStructure
  3. mp-680433

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-680433
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 55
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Tl', 'Cu', 'O']
  • Chemical System: Ba-Ca-Cu-O-Tl
  • Density: 6.518685568040002
  • Atomic Density: 0.06915234480289507
  • Unit Cell Volume: 795.3454095702249
  • Molar Volume: 8.708512744094081
  • Full Formula: Ba6 Ca6 Tl5 Cu9 O29
  • Reduced Formula: Ba6Ca6Tl5Cu9O29
  • Formula Anonymous: A5B6C6D9E29
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -323.28152659
  • Final energy per atom: -5.877845938
  • 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.