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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227337

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-1227337
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 4
  • Element list: ['Ca', 'Al', 'O', 'F']
  • Chemical System: Al-Ca-F-O
  • Density: 2.657617790905468
  • Atomic Density: 0.06816948121760331
  • Unit Cell Volume: 880.1592579012656
  • Molar Volume: 8.834071570497606
  • Full Formula: Ca12 Al14 O32 F2
  • Reduced Formula: Ca6Al7O16F
  • Formula Anonymous: AB6C7D16
  • Spacegroup Number: 122
  • Spacegroup Symbol: I-42d
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -448.59549867
  • Final energy per atom: -7.4765916445
  • 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.