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  1. Third-Parties
  2. MatprojStructure
  3. mp-1229139

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-1229139
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 61
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Cu', 'Hg', 'O']
  • Chemical System: Ba-Ca-Cu-Hg-O
  • Density: 6.439178794542103
  • Atomic Density: 0.06379189098266987
  • Unit Cell Volume: 956.234390615128
  • Molar Volume: 9.440291966946106
  • Full Formula: Ba10 Ca5 Cu10 Hg5 O31
  • Reduced Formula: Ba10Ca5Cu10Hg5O31
  • Formula Anonymous: A5B5C10D10E31
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -347.10735731
  • Final energy per atom: -5.690284546065573
  • 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.