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  1. Third-Parties
  2. MatprojStructure
  3. mp-753460

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-753460
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 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: 3.89330920428643
  • Atomic Density: 0.02155607188889681
  • Unit Cell Volume: 835.0315443729576
  • Molar Volume: 27.937097218078534
  • Full Formula: Ba2 Ca4 I12
  • Reduced Formula: BaCa2I6
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -64.28772929
  • Final energy per atom: -3.5715405161111113
  • 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.