Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-568744

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-568744
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 3
  • Element list: ['Ba', 'Cd', 'Bi']
  • Chemical System: Ba-Bi-Cd
  • Density: 8.067030501918735
  • Atomic Density: 0.03019923620643012
  • Unit Cell Volume: 596.0415646594195
  • Molar Volume: 19.94136778438703
  • Full Formula: Ba4 Cd6 Bi8
  • Reduced Formula: Ba2Cd3Bi4
  • Formula Anonymous: A2B3C4
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -52.70569723
  • Final energy per atom: -2.9280942905555554
  • 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.