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  1. Third-Parties
  2. MatprojStructure
  3. mp-551456

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-551456
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 4
  • Element list: ['Ba', 'Cu', 'Cl', 'O']
  • Chemical System: Ba-Cl-Cu-O
  • Density: 4.316923936472801
  • Atomic Density: 0.03845237260818744
  • Unit Cell Volume: 156.03718556296457
  • Molar Volume: 15.661298254240206
  • Full Formula: Ba2 Cu1 Cl1 O2
  • Reduced Formula: Ba2CuClO2
  • Formula Anonymous: ABC2D2
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -34.38026905
  • Final energy per atom: -5.730044841666667
  • 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.