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  1. Third-Parties
  2. MatprojStructure
  3. mp-1210382

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-1210382
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 144
  • Number of elements: 3
  • Element list: ['P', 'C', 'F']
  • Chemical System: C-F-P
  • Density: 2.0132399613047034
  • Atomic Density: 0.07655402524485114
  • Unit Cell Volume: 1881.0245384149168
  • Molar Volume: 7.866523988436567
  • Full Formula: P4 C72 F68
  • Reduced Formula: PC18F17
  • Formula Anonymous: AB17C18
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -966.12507997
  • Final energy per atom: -6.709201944236111
  • 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.