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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227697

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-1227697
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 5
  • Element list: ['Ba', 'Sr', 'Ca', 'Mo', 'O']
  • Chemical System: Ba-Ca-Mo-O-Sr
  • Density: 4.866843769141262
  • Atomic Density: 0.06782754549228591
  • Unit Cell Volume: 294.8654540694624
  • Molar Volume: 8.878606348338087
  • Full Formula: Ba1 Sr3 Ca2 Mo2 O12
  • Reduced Formula: BaSr3Ca2(MoO6)2
  • Formula Anonymous: AB2C2D3E12
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -149.24492418
  • Final energy per atom: -7.462246209
  • 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.