Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228217

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-1228217
  • 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: 25
  • Number of elements: 4
  • Element list: ['Ba', 'Cu', 'Te', 'S']
  • Chemical System: Ba-Cu-S-Te
  • Density: 6.451577910759934
  • Atomic Density: 0.041629069137357234
  • Unit Cell Volume: 600.5418933945226
  • Molar Volume: 14.466191257194918
  • Full Formula: Ba4 Cu11 Te8 S2
  • Reduced Formula: Ba4Cu11(Te4S)2
  • Formula Anonymous: A2B4C8D11
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -106.94490047
  • Final energy per atom: -4.2777960188
  • 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.