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  1. Third-Parties
  2. MatprojStructure
  3. mp-33975

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-33975
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 3
  • Element list: ['Cu', 'As', 'Se']
  • Chemical System: As-Cu-Se
  • Density: 4.932468403715605
  • Atomic Density: 0.04008807255322821
  • Unit Cell Volume: 199.56060470050653
  • Molar Volume: 15.0222756457146
  • Full Formula: Cu2 As2 Se4
  • Reduced Formula: CuAsSe2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 122
  • Spacegroup Symbol: I-42d
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -33.38570054
  • Final energy per atom: -4.1732125675
  • 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.