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  1. Third-Parties
  2. MatprojStructure
  3. mp-569842

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-569842
  • 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: 24
  • Number of elements: 3
  • Element list: ['Ba', 'Si', 'I']
  • Chemical System: Ba-I-Si
  • Density: 4.237719037712876
  • Atomic Density: 0.022067482793676544
  • Unit Cell Volume: 1087.5730695880375
  • Molar Volume: 27.28965879935182
  • Full Formula: Ba12 Si4 I8
  • Reduced Formula: Ba3SiI2
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 70
  • Spacegroup Symbol: Fddd1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -86.85017093
  • Final energy per atom: -3.6187571220833337
  • 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.