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  1. Third-Parties
  2. MatprojStructure
  3. mp-14563

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-14563
  • 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: 22
  • Number of elements: 4
  • Element list: ['Na', 'Ca', 'Ir', 'O']
  • Chemical System: Ca-Ir-Na-O
  • Density: 5.061049432791768
  • Atomic Density: 0.07770815702523966
  • Unit Cell Volume: 283.1105619047739
  • Molar Volume: 7.749689338332919
  • Full Formula: Na2 Ca6 Ir2 O12
  • Reduced Formula: NaCa3IrO6
  • Formula Anonymous: ABC3D6
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -146.69246088
  • Final energy per atom: -6.6678391309090905
  • 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.