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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228738

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-1228738
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 3
  • Element list: ['As', 'Pt', 'S']
  • Chemical System: As-Pt-S
  • Density: 9.203595328321905
  • Atomic Density: 0.055045423074327735
  • Unit Cell Volume: 218.00177616577534
  • Molar Volume: 10.940311516669267
  • Full Formula: As4 Pt4 S4
  • Reduced Formula: AsPtS
  • Formula Anonymous: ABC
  • Spacegroup Number: 198
  • Spacegroup Symbol: P2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -66.05274028
  • Final energy per atom: -5.504395023333333
  • 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.