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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204275

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-1204275
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 140
  • Number of elements: 6
  • Element list: ['H', 'Pd', 'C', 'S', 'N', 'Cl']
  • Chemical System: C-Cl-H-N-Pd-S
  • Density: 1.8571436139358481
  • Atomic Density: 0.08124359478059627
  • Unit Cell Volume: 1723.2127699184077
  • Molar Volume: 7.412449899912961
  • Full Formula: H64 Pd4 C16 S16 N32 Cl8
  • Reduced Formula: H16PdC4S4(N4Cl)2
  • Formula Anonymous: AB2C4D4E8F16
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -799.64406235
  • Final energy per atom: -5.7117433025
  • 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.