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  1. Third-Parties
  2. MatprojStructure
  3. mp-1100377

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-1100377
  • 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: 42
  • Number of elements: 3
  • Element list: ['Ca', 'Sn', 'S']
  • Chemical System: Ca-S-Sn
  • Density: 3.5151616418027576
  • Atomic Density: 0.03688389152469393
  • Unit Cell Volume: 1138.7084785205166
  • Molar Volume: 16.327292243466637
  • Full Formula: Ca3 Sn12 S27
  • Reduced Formula: CaSn4S9
  • Formula Anonymous: AB4C9
  • Spacegroup Number: 150
  • Spacegroup Symbol: P321
  • Crystal System: trigonal
  • Pointgroup: 321

Thermodynamics:

  • Final energy: -199.13314381
  • Final energy per atom: -4.741265328809524
  • 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.