Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228161

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-1228161
  • 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: 37
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Cu', 'Hg', 'O']
  • Chemical System: Ba-Ca-Cu-Hg-O
  • Density: 6.406032538204113
  • Atomic Density: 0.0639730872213239
  • Unit Cell Volume: 578.3682108695691
  • Molar Volume: 9.413553451259208
  • Full Formula: Ba6 Ca3 Cu6 Hg3 O19
  • Reduced Formula: Ba6Ca3Cu6Hg3O19
  • Formula Anonymous: A3B3C6D6E19
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -210.47675466
  • Final energy per atom: -5.688560936756757
  • 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.