Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227907

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-1227907
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 58
  • Number of elements: 4
  • Element list: ['Ca', 'Ti', 'Bi', 'O']
  • Chemical System: Bi-Ca-O-Ti
  • Density: 6.4979682156324605
  • Atomic Density: 0.0786211225869308
  • Unit Cell Volume: 737.7152359516341
  • Molar Volume: 7.6596982615471605
  • Full Formula: Ca4 Ti10 Bi8 O36
  • Reduced Formula: Ca2Ti5(Bi2O9)2
  • Formula Anonymous: A2B4C5D18
  • Spacegroup Number: 41
  • Spacegroup Symbol: Aea2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -461.91354864
  • Final energy per atom: -7.964026700689655
  • 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.