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  1. Third-Parties
  2. MatprojStructure
  3. mp-6246

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-6246
  • 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: 32
  • Number of elements: 4
  • Element list: ['Ca', 'C', 'O', 'F']
  • Chemical System: C-Ca-F-O
  • Density: 3.020316303439532
  • Atomic Density: 0.08167308359512383
  • Unit Cell Volume: 391.80594868479426
  • Molar Volume: 7.373470542453649
  • Full Formula: Ca8 C4 O12 F8
  • Reduced Formula: Ca2CO3F2
  • Formula Anonymous: AB2C2D3
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -231.18041925
  • Final energy per atom: -7.2243881015625
  • 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.