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  1. Third-Parties
  2. MatprojStructure
  3. mp-765152

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-765152
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 3
  • Element list: ['Ca', 'Tl', 'O']
  • Chemical System: Ca-O-Tl
  • Density: 6.825721103562057
  • Atomic Density: 0.06788441590450159
  • Unit Cell Volume: 1296.3210897151505
  • Molar Volume: 8.87116826411503
  • Full Formula: Ca22 Tl18 O48
  • Reduced Formula: Ca11Tl9O24
  • Formula Anonymous: A9B11C24
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -518.25108355
  • Final energy per atom: -5.889216858522727
  • 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.