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  1. Third-Parties
  2. MatprojStructure
  3. mp-781684

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-781684
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 5
  • Element list: ['Li', 'Ni', 'H', 'S', 'O']
  • Chemical System: H-Li-Ni-O-S
  • Density: 2.1140141264904844
  • Atomic Density: 0.10439398197065486
  • Unit Cell Volume: 574.7457743001507
  • Molar Volume: 5.768666590084497
  • Full Formula: Li2 Ni2 H24 S4 O28
  • Reduced Formula: LiNiH12(SO7)2
  • Formula Anonymous: ABC2D12E14
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -338.85922806
  • Final energy per atom: -5.647653801000001
  • 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.