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  1. Third-Parties
  2. MatprojStructure
  3. mp-1078405

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-1078405
  • 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: 10
  • Number of elements: 4
  • Element list: ['Ba', 'Th', 'Cu', 'Se']
  • Chemical System: Ba-Cu-Se-Th
  • Density: 6.261531608034104
  • Atomic Density: 0.036659934949605906
  • Unit Cell Volume: 272.77735254430667
  • Molar Volume: 16.42703613161959
  • Full Formula: Ba2 Th1 Cu2 Se5
  • Reduced Formula: Ba2ThCu2Se5
  • Formula Anonymous: AB2C2D5
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -53.6443452
  • Final energy per atom: -5.36443452
  • 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.