Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-36100

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-36100
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 3
  • Element list: ['Ca', 'Sm', 'S']
  • Chemical System: Ca-S-Sm
  • Density: 5.069934867138812
  • Atomic Density: 0.04556430760619175
  • Unit Cell Volume: 307.25804331321683
  • Molar Volume: 13.216794189102634
  • Full Formula: Ca2 Sm4 S8
  • Reduced Formula: Ca(SmS2)2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 122
  • Spacegroup Symbol: I-42d
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -89.05194183
  • Final energy per atom: -6.360852987857143
  • 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.