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  1. Third-Parties
  2. MatprojStructure
  3. mp-1203446

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-1203446
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 3
  • Element list: ['Ca', 'Zr', 'F']
  • Chemical System: Ca-F-Zr
  • Density: 3.859217339390819
  • Atomic Density: 0.07816160304292459
  • Unit Cell Volume: 767.640345951571
  • Molar Volume: 7.704730360625761
  • Full Formula: Ca10 Zr6 F44
  • Reduced Formula: Ca5Zr3F22
  • Formula Anonymous: A3B5C22
  • Spacegroup Number: 18
  • Spacegroup Symbol: P2_12_12
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -403.57097187
  • Final energy per atom: -6.7261828645
  • 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.