Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1195483

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-1195483
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 3
  • Element list: ['Ba', 'Th', 'S']
  • Chemical System: Ba-S-Th
  • Density: 6.229064995295092
  • Atomic Density: 0.03939705544053617
  • Unit Cell Volume: 812.2434441401111
  • Molar Volume: 15.285763599996708
  • Full Formula: Ba4 Th8 S20
  • Reduced Formula: BaTh2S5
  • Formula Anonymous: AB2C5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -225.9975359
  • Final energy per atom: -7.062422996875
  • 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.