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  1. Third-Parties
  2. MatprojStructure
  3. mp-42307

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-42307
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 5
  • Element list: ['Ba', 'Ce', 'Si', 'O', 'F']
  • Chemical System: Ba-Ce-F-O-Si
  • Density: 5.15807437950322
  • Atomic Density: 0.0658738545802884
  • Unit Cell Volume: 637.5822436321765
  • Molar Volume: 9.141928612451384
  • Full Formula: Ba4 Ce6 Si6 O24 F2
  • Reduced Formula: Ba2Ce3Si3O12F
  • Formula Anonymous: AB2C3D3E12
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -349.90187045
  • Final energy per atom: -8.33099691547619
  • 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.