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  1. Third-Parties
  2. MatprojStructure
  3. mp-568536

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-568536
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 2
  • Element list: ['Ba', 'I']
  • Chemical System: Ba-I
  • Density: 4.972152035972593
  • Atomic Density: 0.02296618366322604
  • Unit Cell Volume: 391.880520158471
  • Molar Volume: 26.221773927736997
  • Full Formula: Ba3 I6
  • Reduced Formula: BaI2
  • Formula Anonymous: AB2
  • Spacegroup Number: 189
  • Spacegroup Symbol: P-62m
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -33.30599222
  • Final energy per atom: -3.7006658022222223
  • 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.