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  1. Third-Parties
  2. MatprojStructure
  3. mp-560656

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-560656
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 100
  • Number of elements: 3
  • Element list: ['Ca', 'Te', 'O']
  • Chemical System: Ca-O-Te
  • Density: 4.246917733122034
  • Atomic Density: 0.0592915129111125
  • Unit Cell Volume: 1686.5820265021075
  • Molar Volume: 10.156834366881743
  • Full Formula: Ca20 Te20 O60
  • Reduced Formula: CaTeO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 78
  • Spacegroup Symbol: P4_3
  • Crystal System: tetragonal
  • Pointgroup: 4

Thermodynamics:

  • Final energy: -640.68527626
  • Final energy per atom: -6.4068527626
  • 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.