Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-31758

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-31758
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 23
  • Number of elements: 5
  • Element list: ['Ba', 'Nb', 'Fe', 'Si', 'O']
  • Chemical System: Ba-Fe-Nb-O-Si
  • Density: 4.532180339908918
  • Atomic Density: 0.06589951095172296
  • Unit Cell Volume: 349.0162471288971
  • Molar Volume: 9.138369424944191
  • Full Formula: Ba3 Nb1 Fe3 Si2 O14
  • Reduced Formula: Ba3NbFe3(SiO7)2
  • Formula Anonymous: AB2C3D3E14
  • Spacegroup Number: 150
  • Spacegroup Symbol: P321
  • Crystal System: trigonal
  • Pointgroup: 321

Thermodynamics:

  • Final energy: -186.01266394
  • Final energy per atom: -8.087507127826088
  • 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.