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  1. Third-Parties
  2. MatprojStructure
  3. mp-645326

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-645326
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 3
  • Element list: ['Al', 'Bi', 'I']
  • Chemical System: Al-Bi-I
  • Density: 4.89982527015664
  • Atomic Density: 0.022280692140887928
  • Unit Cell Volume: 3590.5527303251833
  • Molar Volume: 27.02851743527572
  • Full Formula: Al12 Bi20 I48
  • Reduced Formula: Al3Bi5I12
  • Formula Anonymous: A3B5C12
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -252.17635164
  • Final energy per atom: -3.1522043955
  • 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.