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  1. Third-Parties
  2. MatprojStructure
  3. mp-1096848

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-1096848
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 13
  • Number of elements: 4
  • Element list: ['Ba', 'Y', 'Cu', 'S']
  • Chemical System: Ba-Cu-S-Y
  • Density: 4.450772122830159
  • Atomic Density: 0.04474924748650029
  • Unit Cell Volume: 290.50767845697897
  • Molar Volume: 13.45752408868267
  • Full Formula: Ba2 Y1 Cu3 S7
  • Reduced Formula: Ba2YCu3S7
  • Formula Anonymous: AB2C3D7
  • Spacegroup Number: 47
  • Spacegroup Symbol: Pmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -68.74816191000001
  • Final energy per atom: -5.288320146923078
  • 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.