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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198690

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-1198690
  • 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: 36
  • Number of elements: 2
  • Element list: ['Mo', 'I']
  • Chemical System: I-Mo
  • Density: 5.099233128415414
  • Atomic Density: 0.02634029399315827
  • Unit Cell Volume: 1366.7273421227105
  • Molar Volume: 22.86284565223233
  • Full Formula: Mo12 I24
  • Reduced Formula: MoI2
  • Formula Anonymous: AB2
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -189.87637078
  • Final energy per atom: -5.274343632777778
  • 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.