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  1. Third-Parties
  2. MatprojStructure
  3. mp-4473

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-4473
  • 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: 20
  • Number of elements: 3
  • Element list: ['Ba', 'Cu', 'Se']
  • Chemical System: Ba-Cu-Se
  • Density: 6.337936591668305
  • Atomic Density: 0.045186386168659776
  • Unit Cell Volume: 442.61118659388467
  • Molar Volume: 13.327334338094992
  • Full Formula: Ba4 Cu8 Se8
  • Reduced Formula: Ba(CuSe)2
  • Formula Anonymous: AB2C2
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -89.84620543
  • Final energy per atom: -4.4923102715
  • 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.