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  1. Third-Parties
  2. MatprojStructure
  3. mp-766855

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-766855
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 4
  • Element list: ['Ba', 'H', 'I', 'O']
  • Chemical System: Ba-H-I-O
  • Density: 2.8799669664194565
  • Atomic Density: 0.07854433013636532
  • Unit Cell Volume: 407.41323968824946
  • Molar Volume: 7.6671871152820525
  • Full Formula: Ba2 H18 I2 O10
  • Reduced Formula: BaH9IO5
  • Formula Anonymous: ABC5D9
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -164.92960433000002
  • Final energy per atom: -5.154050135312501
  • 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.