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  1. Third-Parties
  2. MatprojStructure
  3. mp-773137

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-773137
  • 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: 6
  • Number of elements: 3
  • Element list: ['K', 'Ca', 'Bi']
  • Chemical System: Bi-Ca-K
  • Density: 3.8127059014470643
  • Atomic Density: 0.023904339156019923
  • Unit Cell Volume: 251.0004548060889
  • Molar Volume: 25.192667827771434
  • Full Formula: K2 Ca2 Bi2
  • Reduced Formula: KCaBi
  • Formula Anonymous: ABC
  • Spacegroup Number: 129
  • Spacegroup Symbol: P4/nmm1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -18.15033134
  • Final energy per atom: -3.0250552233333337
  • 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.