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  1. Third-Parties
  2. MatprojStructure
  3. mp-776452

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-776452
  • 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: 21
  • Number of elements: 4
  • Element list: ['Ca', 'Ti', 'N', 'O']
  • Chemical System: Ca-N-O-Ti
  • Density: 3.6359360939568743
  • Atomic Density: 0.08047721843462075
  • Unit Cell Volume: 260.9434124150338
  • Molar Volume: 7.483037904562215
  • Full Formula: Ca2 Ti6 N2 O11
  • Reduced Formula: Ca2Ti6N2O11
  • Formula Anonymous: A2B2C6D11
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -188.92363561
  • Final energy per atom: -8.99636360047619
  • 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.