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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214572

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-1214572
  • 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: 13
  • Number of elements: 5
  • Element list: ['Ba', 'Y', 'Cu', 'O', 'F']
  • Chemical System: Ba-Cu-F-O-Y
  • Density: 6.0674213586441015
  • Atomic Density: 0.07098183894107933
  • Unit Cell Volume: 183.14543824077384
  • Molar Volume: 8.484058527983283
  • Full Formula: Ba2 Y1 Cu3 O6 F1
  • Reduced Formula: Ba2YCu3O6F
  • Formula Anonymous: ABC2D3E6
  • Spacegroup Number: 47
  • Spacegroup Symbol: Pmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -84.02686371
  • Final energy per atom: -6.463604900769231
  • 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.