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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201115

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-1201115
  • 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: 68
  • Number of elements: 4
  • Element list: ['Ba', 'Mo', 'I', 'O']
  • Chemical System: Ba-I-Mo-O
  • Density: 4.294727119697856
  • Atomic Density: 0.06433878206123025
  • Unit Cell Volume: 1056.905303791505
  • Molar Volume: 9.360047807975008
  • Full Formula: Ba2 Mo12 I4 O50
  • Reduced Formula: BaMo6I2O25
  • Formula Anonymous: AB2C6D25
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -503.69453237
  • Final energy per atom: -7.407272534852941
  • 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.