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  1. Third-Parties
  2. MatprojStructure
  3. mp-866952

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-866952
  • 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: 22
  • Number of elements: 3
  • Element list: ['Ca', 'Sn', 'S']
  • Chemical System: Ca-S-Sn
  • Density: 3.325291730077556
  • Atomic Density: 0.04034139113314093
  • Unit Cell Volume: 545.3455962237936
  • Molar Volume: 14.92794519684459
  • Full Formula: Ca5 Sn4 S13
  • Reduced Formula: Ca5Sn4S13
  • Formula Anonymous: A4B5C13
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -103.27796165
  • Final energy per atom: -4.694452802272727
  • 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.