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  1. Third-Parties
  2. MatprojStructure
  3. mp-1182082

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-1182082
  • 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: 4
  • Element list: ['Ca', 'Al', 'O', 'F']
  • Chemical System: Al-Ca-F-O
  • Density: 2.6082752465622243
  • Atomic Density: 0.07178395010362422
  • Unit Cell Volume: 222.89104983639226
  • Molar Volume: 8.389257976618307
  • Full Formula: Ca2 Al2 O4 F8
  • Reduced Formula: CaAl(OF2)2
  • Formula Anonymous: ABC2D4
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -91.64312731
  • Final energy per atom: -5.727695456875
  • 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.