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  1. Third-Parties
  2. MatprojStructure
  3. mp-697127

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-697127
  • 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: 30
  • Number of elements: 6
  • Element list: ['K', 'H', 'Pd', 'S', 'Cl', 'O']
  • Chemical System: Cl-H-K-O-Pd-S
  • Density: 2.604192019512031
  • Atomic Density: 0.05161589885282424
  • Unit Cell Volume: 581.2162660489735
  • Molar Volume: 11.667220553828425
  • Full Formula: K6 H2 Pd2 S4 Cl4 O12
  • Reduced Formula: K3HPdS2(ClO3)2
  • Formula Anonymous: ABC2D2E3F6
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -161.97415693
  • Final energy per atom: -5.399138564333333
  • 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.