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  1. Third-Parties
  2. MatprojStructure
  3. mp-1223585

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-1223585
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 3
  • Element list: ['K', 'Ba', 'C']
  • Chemical System: Ba-C-K
  • Density: 2.8324113436092295
  • Atomic Density: 0.09006782503745142
  • Unit Cell Volume: 732.781101048641
  • Molar Volume: 6.686228692094999
  • Full Formula: K3 Ba3 C60
  • Reduced Formula: KBaC20
  • Formula Anonymous: ABC20
  • Spacegroup Number: 44
  • Spacegroup Symbol: Imm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -549.61015149
  • Final energy per atom: -8.327426537727273
  • 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.