Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1229289

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-1229289
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 53
  • Number of elements: 4
  • Element list: ['Ba', 'Cu', 'Bi', 'O']
  • Chemical System: Ba-Bi-Cu-O
  • Density: 7.1055016045476025
  • Atomic Density: 0.05518528807302797
  • Unit Cell Volume: 960.4008939821764
  • Molar Volume: 10.912583716208495
  • Full Formula: Ba11 Cu4 Bi9 O29
  • Reduced Formula: Ba11Cu4Bi9O29
  • Formula Anonymous: A4B9C11D29
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -323.60247781
  • Final energy per atom: -6.1057071284905655
  • 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.