Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-557892

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-557892
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 4
  • Element list: ['Ba', 'Li', 'B', 'S']
  • Chemical System: B-Ba-Li-S
  • Density: 2.4058962219700804
  • Atomic Density: 0.043180435931597615
  • Unit Cell Volume: 509.48999298780427
  • Molar Volume: 13.946456607199867
  • Full Formula: Ba2 Li2 B6 S12
  • Reduced Formula: BaLi(BS2)3
  • Formula Anonymous: ABC3D6
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -123.74464046
  • Final energy per atom: -5.624756384545455
  • 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.