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  1. Third-Parties
  2. MatprojStructure
  3. mp-1229044

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-1229044
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 70
  • Number of elements: 3
  • Element list: ['Ba', 'In', 'S']
  • Chemical System: Ba-In-S
  • Density: 4.316618777945953
  • Atomic Density: 0.03349376466386077
  • Unit Cell Volume: 2089.9412383920185
  • Molar Volume: 17.979886168179217
  • Full Formula: Ba24 In8 S38
  • Reduced Formula: Ba12In4S19
  • Formula Anonymous: A4B12C19
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -356.79418848
  • Final energy per atom: -5.097059835428571
  • 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.