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  1. Third-Parties
  2. MatprojStructure
  3. mp-667356

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-667356
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 192
  • Number of elements: 5
  • Element list: ['P', 'Ru', 'C', 'O', 'F']
  • Chemical System: C-F-O-P-Ru
  • Density: 2.3452753175353522
  • Atomic Density: 0.05945101513276169
  • Unit Cell Volume: 3229.5495639769906
  • Molar Volume: 10.129584409201073
  • Full Formula: P16 Ru16 C64 O48 F48
  • Reduced Formula: PRuC4(OF)3
  • Formula Anonymous: ABC3D3E4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1394.14533373
  • Final energy per atom: -7.261173613177083
  • 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.