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  1. Third-Parties
  2. MatprojStructure
  3. mp-695957

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-695957
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 108
  • Number of elements: 4
  • Element list: ['Ni', 'H', 'Br', 'O']
  • Chemical System: Br-H-Ni-O
  • Density: 2.035004672979747
  • Atomic Density: 0.07829993401368542
  • Unit Cell Volume: 1379.3115072245598
  • Molar Volume: 7.691118563327831
  • Full Formula: Ni4 H48 Br8 O48
  • Reduced Formula: NiH12(BrO6)2
  • Formula Anonymous: AB2C12D12
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -493.33269894
  • Final energy per atom: -4.567895360555555
  • 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.