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  1. Third-Parties
  2. MatprojStructure
  3. mp-1252764

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-1252764
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 2
  • Element list: ['Al', 'F']
  • Chemical System: Al-F
  • Density: 2.7132280261986943
  • Atomic Density: 0.0778284058081309
  • Unit Cell Volume: 102.79023342354293
  • Molar Volume: 7.737715680372903
  • Full Formula: Al2 F6
  • Reduced Formula: AlF3
  • Formula Anonymous: AB3
  • Spacegroup Number: 65
  • Spacegroup Symbol: Cmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -49.64186843
  • Final energy per atom: -6.20523355375
  • 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.