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  1. Third-Parties
  2. MatprojStructure
  3. mp-1044526

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-1044526
  • 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: 48
  • Number of elements: 4
  • Element list: ['Ba', 'Y', 'Cu', 'F']
  • Chemical System: Ba-Cu-F-Y
  • Density: 4.664990824955286
  • Atomic Density: 0.06424666599903253
  • Unit Cell Volume: 747.1204809401754
  • Molar Volume: 9.37346812687632
  • Full Formula: Ba6 Y3 Cu6 F33
  • Reduced Formula: Ba2YCu2F11
  • Formula Anonymous: AB2C2D11
  • Spacegroup Number: 145
  • Spacegroup Symbol: P3_2
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -277.97446951
  • Final energy per atom: -5.791134781458333
  • 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.