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  1. Third-Parties
  2. MatprojStructure
  3. mp-697263

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-697263
  • 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: 22
  • Number of elements: 5
  • Element list: ['Li', 'As', 'H', 'O', 'F']
  • Chemical System: As-F-H-Li-O
  • Density: 2.768646856191689
  • Atomic Density: 0.08575604363027403
  • Unit Cell Volume: 256.54168579476595
  • Molar Volume: 7.0224097393807865
  • Full Formula: Li2 As2 H4 O2 F12
  • Reduced Formula: LiAsH2OF6
  • Formula Anonymous: ABCD2E6
  • Spacegroup Number: 74
  • Spacegroup Symbol: Imma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -110.34080433
  • Final energy per atom: -5.015491105909091
  • 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.