Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-531036

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-531036
  • 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: 78
  • Number of elements: 3
  • Element list: ['Ba', 'Nb', 'S']
  • Chemical System: Ba-Nb-S
  • Density: 4.3455782650877115
  • Atomic Density: 0.040524490920592265
  • Unit Cell Volume: 1924.76199523002
  • Molar Volume: 14.860497006120037
  • Full Formula: Ba16 Nb14 S48
  • Reduced Formula: Ba8Nb7S24
  • Formula Anonymous: A7B8C24
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -506.13338282
  • Final energy per atom: -6.4888895233333335
  • 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.