Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-685931

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-685931
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 99
  • Number of elements: 3
  • Element list: ['Ba', 'Nb', 'Se']
  • Chemical System: Ba-Nb-Se
  • Density: 5.662805930684645
  • Atomic Density: 0.0365011069150367
  • Unit Cell Volume: 2712.2465143438367
  • Molar Volume: 16.498515439593884
  • Full Formula: Ba20 Nb19 Se60
  • Reduced Formula: Ba20Nb19Se60
  • Formula Anonymous: A19B20C60
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -594.3264413
  • Final energy per atom: -6.003297386868687
  • 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.