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  1. Third-Parties
  2. MatprojStructure
  3. mp-696056

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-696056
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 7
  • Element list: ['K', 'H', 'Pt', 'C', 'S', 'N', 'O']
  • Chemical System: C-H-K-N-O-Pt-S
  • Density: 2.3035038105891847
  • Atomic Density: 0.05693850523560103
  • Unit Cell Volume: 948.3915985598491
  • Molar Volume: 10.576569818757084
  • Full Formula: K4 H8 Pt2 C12 S12 N12 O4
  • Reduced Formula: K2H4PtC6S6(N3O)2
  • Formula Anonymous: AB2C2D4E6F6G6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -348.15684253
  • Final energy per atom: -6.447348935740741
  • 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.