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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198357

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-1198357
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 4
  • Element list: ['Ba', 'Mo', 'I', 'O']
  • Chemical System: Ba-I-Mo-O
  • Density: 4.7635517046607045
  • Atomic Density: 0.06259885224875492
  • Unit Cell Volume: 798.7366893135727
  • Molar Volume: 9.620209546445446
  • Full Formula: Ba6 Mo4 I4 O36
  • Reduced Formula: Ba3Mo2(IO9)2
  • Formula Anonymous: A2B2C3D18
  • Spacegroup Number: 43
  • Spacegroup Symbol: Fdd2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -323.72840784000005
  • Final energy per atom: -6.474568156800001
  • 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.