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  1. Third-Parties
  2. MatprojStructure
  3. mp-556003

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-556003
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 3
  • Element list: ['Ca', 'Ti', 'O']
  • Chemical System: Ca-O-Ti
  • Density: 3.925021080831613
  • Atomic Density: 0.08693715258616747
  • Unit Cell Volume: 115.02562141184154
  • Molar Volume: 6.927004831485797
  • Full Formula: Ca2 Ti2 O6
  • Reduced Formula: CaTiO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 74
  • Spacegroup Symbol: Imma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -84.94010028
  • Final energy per atom: -8.494010028
  • 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.