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  1. Third-Parties
  2. MatprojStructure
  3. mp-1101801

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-1101801
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 4
  • Element list: ['Ba', 'Y', 'Cu', 'Se']
  • Chemical System: Ba-Cu-Se-Y
  • Density: 5.513628504190058
  • Atomic Density: 0.037827728855659014
  • Unit Cell Volume: 317.2276095609373
  • Molar Volume: 15.919910981119052
  • Full Formula: Ba2 Y2 Cu2 Se6
  • Reduced Formula: BaYCuSe3
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -67.7472258
  • Final energy per atom: -5.645602149999999
  • 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.