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  1. Third-Parties
  2. MatprojStructure
  3. mp-1346055

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-1346055
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 3
  • Element list: ['Al', 'Cu', 'Se']
  • Chemical System: Al-Cu-Se
  • Density: 5.165353812276237
  • Atomic Density: 0.044991912555683286
  • Unit Cell Volume: 444.52433479566855
  • Molar Volume: 13.38494057692441
  • Full Formula: Al2 Cu6 Se12
  • Reduced Formula: Al(CuSe2)3
  • Formula Anonymous: AB3C6
  • Spacegroup Number: 122
  • Spacegroup Symbol: I-42d
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -81.67042991
  • Final energy per atom: -4.083521495499999
  • 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.