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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228050

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-1228050
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 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: 5.27881970891356
  • Atomic Density: 0.06597926993275957
  • Unit Cell Volume: 303.1255123068547
  • Molar Volume: 9.127322515294958
  • Full Formula: Ba3 Sr1 Ca2 Mo2 O12
  • Reduced Formula: Ba3SrCa2(MoO6)2
  • Formula Anonymous: AB2C2D3E12
  • Spacegroup Number: 115
  • Spacegroup Symbol: P-4m2
  • Crystal System: tetragonal
  • Pointgroup: -4m2

Thermodynamics:

  • Final energy: -150.25767598
  • Final energy per atom: -7.512883798999999
  • 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.