Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-23602

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-23602
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 4
  • Element list: ['Ta', 'Bi', 'Cl', 'O']
  • Chemical System: Bi-Cl-O-Ta
  • Density: 8.627864882213949
  • Atomic Density: 0.06162875024940101
  • Unit Cell Volume: 908.6668117295512
  • Molar Volume: 9.771641864599601
  • Full Formula: Ta4 Bi16 Cl4 O32
  • Reduced Formula: TaBi4ClO8
  • Formula Anonymous: ABC4D8
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -394.49521886
  • Final energy per atom: -7.044557479642857
  • 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.