Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228355

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-1228355
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 34
  • Number of elements: 5
  • Element list: ['Ba', 'Sn', 'Ge', 'S', 'Br']
  • Chemical System: Ba-Br-Ge-S-Sn
  • Density: 3.9849900887377023
  • Atomic Density: 0.03317829252536153
  • Unit Cell Volume: 1024.7664184047553
  • Molar Volume: 18.150845934572033
  • Full Formula: Ba8 Sn2 Ge4 S16 Br4
  • Reduced Formula: Ba4SnGe2(S4Br)2
  • Formula Anonymous: AB2C2D4E8
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -171.15917185
  • Final energy per atom: -5.034093289705883
  • 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.