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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197717

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-1197717
  • 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: 58
  • Number of elements: 7
  • Element list: ['Pr', 'H', 'C', 'S', 'I', 'N', 'O']
  • Chemical System: C-H-I-N-O-Pr-S
  • Density: 3.009348932432343
  • Atomic Density: 0.06426046596613917
  • Unit Cell Volume: 902.5767107036229
  • Molar Volume: 9.371455169922442
  • Full Formula: Pr2 H16 C4 S4 I6 N8 O18
  • Reduced Formula: PrH8C2S2I3N4O9
  • Formula Anonymous: AB2C2D3E4F8G9
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -325.34608391
  • Final energy per atom: -5.6094152398275865
  • 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.