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  1. Third-Parties
  2. MatprojStructure
  3. mp-23862

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-23862
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['Ba', 'H', 'I']
  • Chemical System: Ba-H-I
  • Density: 4.916341024261685
  • Atomic Density: 0.03348698937593545
  • Unit Cell Volume: 179.1740646685827
  • Molar Volume: 17.983523966259128
  • Full Formula: Ba2 H2 I2
  • Reduced Formula: BaHI
  • Formula Anonymous: ABC
  • Spacegroup Number: 129
  • Spacegroup Symbol: P4/nmm1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -22.07276236
  • Final energy per atom: -3.6787937266666666
  • 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.