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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228333

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-1228333
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 25
  • Number of elements: 4
  • Element list: ['Ba', 'Cu', 'Hg', 'O']
  • Chemical System: Ba-Cu-Hg-O
  • Density: 6.754793394930283
  • Atomic Density: 0.055743202532707044
  • Unit Cell Volume: 448.48517602359453
  • Molar Volume: 10.803363435149853
  • Full Formula: Ba6 Cu3 Hg3 O13
  • Reduced Formula: Ba6Cu3Hg3O13
  • Formula Anonymous: A3B3C6D13
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -136.21410242000002
  • Final energy per atom: -5.448564096800001
  • 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.