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  1. Third-Parties
  2. MatprojStructure
  3. mp-753731

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-753731
  • 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: 18
  • Number of elements: 3
  • Element list: ['Ba', 'Ca', 'I']
  • Chemical System: Ba-Ca-I
  • Density: 3.737768828426785
  • Atomic Density: 0.018824761403539517
  • Unit Cell Volume: 956.1874179513138
  • Molar Volume: 31.990529021354234
  • Full Formula: Ba4 Ca2 I12
  • Reduced Formula: Ba2CaI6
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 136
  • Spacegroup Symbol: P4_2/mnm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -65.23210203
  • Final energy per atom: -3.624005668333333
  • 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.