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  1. Third-Parties
  2. MatprojStructure
  3. mp-530107

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-530107
  • 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: 98
  • Number of elements: 3
  • Element list: ['Ba', 'Mo', 'O']
  • Chemical System: Ba-Mo-O
  • Density: 5.733829922405939
  • Atomic Density: 0.06540557996486668
  • Unit Cell Volume: 1498.3431085335803
  • Molar Volume: 9.207380720780794
  • Full Formula: Ba6 Mo36 O56
  • Reduced Formula: Ba3(Mo9O14)2
  • Formula Anonymous: A3B18C28
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -834.1663554
  • Final energy per atom: -8.511901585714286
  • 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.