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  1. Third-Parties
  2. MatprojStructure
  3. mp-531110

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-531110
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 3
  • Element list: ['Ca', 'Pr', 'F']
  • Chemical System: Ca-F-Pr
  • Density: 3.4059946250918904
  • Atomic Density: 0.06980001447902442
  • Unit Cell Volume: 859.5986755565871
  • Molar Volume: 8.627707035518899
  • Full Formula: Ca18 Pr2 F40
  • Reduced Formula: Ca9PrF20
  • Formula Anonymous: AB9C20
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -370.78144063
  • Final energy per atom: -6.179690677166667
  • 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.