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  1. Third-Parties
  2. MatprojStructure
  3. mp-556839

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-556839
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 5
  • Element list: ['Ca', 'Bi', 'C', 'O', 'F']
  • Chemical System: Bi-C-Ca-F-O
  • Density: 5.398816474724667
  • Atomic Density: 0.07559600193579767
  • Unit Cell Volume: 211.65140470773193
  • Molar Volume: 7.966215945010551
  • Full Formula: Ca2 Bi2 C2 O8 F2
  • Reduced Formula: CaBiCO4F
  • Formula Anonymous: ABCDE4
  • Spacegroup Number: 59
  • Spacegroup Symbol: Pmmn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -112.00255842
  • Final energy per atom: -7.00015990125
  • 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.