Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-669415

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-669415
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 4
  • Element list: ['Ba', 'Bi', 'Pb', 'Se']
  • Chemical System: Ba-Bi-Pb-Se
  • Density: 6.6674193728514615
  • Atomic Density: 0.03184981378834258
  • Unit Cell Volume: 1444.2784597012794
  • Molar Volume: 18.907930828167594
  • Full Formula: Ba6 Bi12 Pb2 Se26
  • Reduced Formula: Ba3Bi6PbSe13
  • Formula Anonymous: AB3C6D13
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -208.3797123
  • Final energy per atom: -4.529993745652174
  • 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.