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  1. Third-Parties
  2. MatprojStructure
  3. mp-753345

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-753345
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 3
  • Element list: ['Ba', 'Ca', 'I']
  • Chemical System: Ba-Ca-I
  • Density: 3.960282299459835
  • Atomic Density: 0.019945420062099095
  • Unit Cell Volume: 451.23140911442016
  • Molar Volume: 30.19310067800206
  • Full Formula: Ba2 Ca1 I6
  • Reduced Formula: Ba2CaI6
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 162
  • Spacegroup Symbol: P-31m
  • Crystal System: trigonal
  • Pointgroup: -31m

Thermodynamics:

  • Final energy: -32.41463586
  • Final energy per atom: -3.6016262066666664
  • 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.