Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1147526

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-1147526
  • 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: 18
  • Number of elements: 4
  • Element list: ['Ba', 'Cu', 'Hg', 'O']
  • Chemical System: Ba-Cu-Hg-O
  • Density: 7.5314151588323
  • Atomic Density: 0.055948339125680834
  • Unit Cell Volume: 321.7253681036945
  • Molar Volume: 10.76375251546257
  • Full Formula: Ba2 Cu4 Hg4 O8
  • Reduced Formula: BaCu2(HgO2)2
  • Formula Anonymous: AB2C2D4
  • Spacegroup Number: 125
  • Spacegroup Symbol: P4/nbm1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -83.29968833999999
  • Final energy per atom: -4.627760463333333
  • 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.