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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228709

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-1228709
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 5
  • Element list: ['Ba', 'Sc', 'In', 'Cu', 'O']
  • Chemical System: Ba-Cu-In-O-Sc
  • Density: 5.551339435369711
  • Atomic Density: 0.0704282850049302
  • Unit Cell Volume: 624.7489910753877
  • Molar Volume: 8.550741736190838
  • Full Formula: Ba6 Sc6 In2 Cu6 O24
  • Reduced Formula: Ba3Sc3In(CuO4)3
  • Formula Anonymous: AB3C3D3E12
  • Spacegroup Number: 23
  • Spacegroup Symbol: I222
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -315.32372897
  • Final energy per atom: -7.166448385681818
  • 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.