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  1. Third-Parties
  2. MatprojStructure
  3. mp-554119

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-554119
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 4
  • Element list: ['K', 'Sn', 'As', 'S']
  • Chemical System: As-K-S-Sn
  • Density: 2.912090884217412
  • Atomic Density: 0.03569378469365076
  • Unit Cell Volume: 896.5146250151553
  • Molar Volume: 16.871678953874632
  • Full Formula: K4 Sn4 As4 S20
  • Reduced Formula: KSnAsS5
  • Formula Anonymous: ABCD5
  • Spacegroup Number: 55
  • Spacegroup Symbol: Pbam
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -147.64054383
  • Final energy per atom: -4.6137669946875
  • 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.