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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204016

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-1204016
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 4
  • Element list: ['Ba', 'H', 'I', 'O']
  • Chemical System: Ba-H-I-O
  • Density: 3.9188689161256676
  • Atomic Density: 0.09181438632911403
  • Unit Cell Volume: 501.01080929855937
  • Molar Volume: 6.559038295385742
  • Full Formula: Ba2 H16 I4 O24
  • Reduced Formula: BaH8(IO6)2
  • Formula Anonymous: AB2C8D12
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -240.53528826
  • Final energy per atom: -5.229028005652173
  • 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.