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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214004

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-1214004
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 3
  • Element list: ['Ca', 'Th', 'I']
  • Chemical System: Ca-I-Th
  • Density: 4.6140609912784285
  • Atomic Density: 0.021507786710741026
  • Unit Cell Volume: 743.916620300571
  • Molar Volume: 27.999816257209453
  • Full Formula: Ca2 Th2 I12
  • Reduced Formula: CaThI6
  • Formula Anonymous: ABC6
  • Spacegroup Number: 163
  • Spacegroup Symbol: P-31c
  • Crystal System: trigonal
  • Pointgroup: -31m

Thermodynamics:

  • Final energy: -63.1804373
  • Final energy per atom: -3.94877733125
  • 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.