Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1217566

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-1217566
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 4
  • Element list: ['Ti', 'Nb', 'Bi', 'O']
  • Chemical System: Bi-Nb-O-Ti
  • Density: 7.788356158845884
  • Atomic Density: 0.07429756056810326
  • Unit Cell Volume: 888.3198788135517
  • Molar Volume: 8.105435378971743
  • Full Formula: Ti8 Nb2 Bi14 O42
  • Reduced Formula: Ti4Nb(BiO3)7
  • Formula Anonymous: AB4C7D21
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -508.86778997
  • Final energy per atom: -7.710118029848485
  • 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.