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  1. Third-Parties
  2. MatprojStructure
  3. mp-772034

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-772034
  • 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: 52
  • Number of elements: 3
  • Element list: ['Ba', 'La', 'I']
  • Chemical System: Ba-I-La
  • Density: 4.721363267728962
  • Atomic Density: 0.021832218265274875
  • Unit Cell Volume: 2381.8010322253117
  • Molar Volume: 27.58373284302716
  • Full Formula: Ba12 La4 I36
  • Reduced Formula: Ba3LaI9
  • Formula Anonymous: AB3C9
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -200.05297196
  • Final energy per atom: -3.847172537692308
  • 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.