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  1. Third-Parties
  2. MatprojStructure
  3. mp-557084

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-557084
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 5
  • Element list: ['Al', 'Cu', 'Si', 'O', 'F']
  • Chemical System: Al-Cu-F-O-Si
  • Density: 3.501405093839286
  • Atomic Density: 0.09120428621871897
  • Unit Cell Volume: 614.0062306469368
  • Molar Volume: 6.6029141937015705
  • Full Formula: Al8 Cu4 Si8 O28 F8
  • Reduced Formula: Al2CuSi2O7F2
  • Formula Anonymous: AB2C2D2E7
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -416.5521763
  • Final energy per atom: -7.438431719642857
  • 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.