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  1. Third-Parties
  2. MatprojStructure
  3. mp-1205495

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-1205495
  • 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: 10
  • Number of elements: 3
  • Element list: ['Ba', 'Mo', 'O']
  • Chemical System: Ba-Mo-O
  • Density: 5.543314869868342
  • Atomic Density: 0.05527680181906426
  • Unit Cell Volume: 180.90771663550058
  • Molar Volume: 10.894517341491783
  • Full Formula: Ba3 Mo1 O6
  • Reduced Formula: Ba3MoO6
  • Formula Anonymous: AB3C6
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -73.02461319
  • Final energy per atom: -7.302461319
  • 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.