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  1. Third-Parties
  2. MatprojStructure
  3. mp-558917

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-558917
  • 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: 18
  • Number of elements: 4
  • Element list: ['Li', 'Mo', 'I', 'O']
  • Chemical System: I-Li-Mo-O
  • Density: 4.157636337427093
  • Atomic Density: 0.06916923932991245
  • Unit Cell Volume: 260.23128451863494
  • Molar Volume: 8.70638569737127
  • Full Formula: Li2 Mo2 I2 O12
  • Reduced Formula: LiMoIO6
  • Formula Anonymous: ABCD6
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -117.26602481999998
  • Final energy per atom: -6.514779156666666
  • 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.