Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1042447

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-1042447
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['Ti', 'Zn', 'Bi', 'O']
  • Chemical System: Bi-O-Ti-Zn
  • Density: 6.095515827329808
  • Atomic Density: 0.07300483591621297
  • Unit Cell Volume: 876.6542544312031
  • Molar Volume: 8.248961434433685
  • Full Formula: Ti8 Zn8 Bi8 O40
  • Reduced Formula: TiZnBiO5
  • Formula Anonymous: ABCD5
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -445.18493326
  • Final energy per atom: -6.9560145821875
  • 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.