Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197017

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-1197017
  • 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: 68
  • Number of elements: 4
  • Element list: ['Ba', 'Ge', 'Sb', 'S']
  • Chemical System: Ba-Ge-S-Sb
  • Density: 4.102702073293879
  • Atomic Density: 0.036365857850358334
  • Unit Cell Volume: 1869.8857670239163
  • Molar Volume: 16.55987543255675
  • Full Formula: Ba8 Ge4 Sb16 S40
  • Reduced Formula: Ba2Ge(Sb2S5)2
  • Formula Anonymous: AB2C4D10
  • Spacegroup Number: 135
  • Spacegroup Symbol: P4_2/mbc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -335.88159763
  • Final energy per atom: -4.939435259264705
  • 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.