Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1194731

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-1194731
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['Cs', 'Ba', 'Sn', 'S', 'Cl']
  • Chemical System: Ba-Cl-Cs-S-Sn
  • Density: 3.9476245395094676
  • Atomic Density: 0.031009246001223584
  • Unit Cell Volume: 1160.944061605996
  • Molar Volume: 19.420468204103944
  • Full Formula: Cs4 Ba8 Sn4 S16 Cl4
  • Reduced Formula: CsBa2SnS4Cl
  • Formula Anonymous: ABCD2E4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -174.71052394
  • Final energy per atom: -4.853070109444444
  • 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.