Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228010

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-1228010
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 4
  • Element list: ['Ba', 'Cu', 'Te', 'S']
  • Chemical System: Ba-Cu-S-Te
  • Density: 6.453189990371743
  • Atomic Density: 0.041334155264019325
  • Unit Cell Volume: 338.7029421691547
  • Molar Volume: 14.569405668348496
  • Full Formula: Ba1 Cu6 Te6 S1
  • Reduced Formula: BaCu6Te6S
  • Formula Anonymous: ABC6D6
  • Spacegroup Number: 3
  • Spacegroup Symbol: P121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -56.989392300000006
  • Final energy per atom: -4.070670878571429
  • 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.