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  1. Third-Parties
  2. MatprojStructure
  3. mp-1212583

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-1212583
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 41
  • Number of elements: 6
  • Element list: ['H', 'Pd', 'C', 'S', 'N', 'O']
  • Chemical System: C-H-N-O-Pd-S
  • Density: 1.8765939316288855
  • Atomic Density: 0.0866207060402902
  • Unit Cell Volume: 473.32793594327813
  • Molar Volume: 6.95231086802606
  • Full Formula: H16 Pd1 C4 S4 N10 O6
  • Reduced Formula: H16PdC4S4(N5O3)2
  • Formula Anonymous: AB4C4D6E10F16
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -248.31680401000003
  • Final energy per atom: -6.056507414878049
  • 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.