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  1. Third-Parties
  2. MatprojStructure
  3. mp-570455

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-570455
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 3
  • Element list: ['Cs', 'Nb', 'I']
  • Chemical System: Cs-I-Nb
  • Density: 5.176651580745865
  • Atomic Density: 0.026896580073104276
  • Unit Cell Volume: 1338.4601277245226
  • Molar Volume: 22.389986918901815
  • Full Formula: Cs2 Nb12 I22
  • Reduced Formula: CsNb6I11
  • Formula Anonymous: AB6C11
  • Spacegroup Number: 182
  • Spacegroup Symbol: P6_322
  • Crystal System: hexagonal
  • Pointgroup: 622

Thermodynamics:

  • Final energy: -185.26849573
  • Final energy per atom: -5.146347103611111
  • 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.