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  1. Third-Parties
  2. MatprojStructure
  3. mp-865213

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-865213
  • 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: 15
  • Number of elements: 4
  • Element list: ['Ba', 'Bi', 'H', 'O']
  • Chemical System: Ba-Bi-H-O
  • Density: 5.936628089899559
  • Atomic Density: 0.027464974477029225
  • Unit Cell Volume: 546.1501525350221
  • Molar Volume: 21.926620631075828
  • Full Formula: Ba8 Bi4 H2 O1
  • Reduced Formula: Ba8Bi4H2O
  • Formula Anonymous: AB2C4D8
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -59.88732163
  • Final energy per atom: -3.992488108666667
  • 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.