Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-859110

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-859110
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 3
  • Element list: ['Ta', 'Bi', 'O']
  • Chemical System: Bi-O-Ta
  • Density: 8.477427824213855
  • Atomic Density: 0.07745605173009774
  • Unit Cell Volume: 697.1695405824148
  • Molar Volume: 7.774913161058954
  • Full Formula: Ta14 Bi2 O38
  • Reduced Formula: Ta7BiO19
  • Formula Anonymous: AB7C19
  • Spacegroup Number: 182
  • Spacegroup Symbol: P6_322
  • Crystal System: hexagonal
  • Pointgroup: 622

Thermodynamics:

  • Final energy: -534.11762361
  • Final energy per atom: -9.891067103888888
  • 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.