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  1. Third-Parties
  2. MatprojStructure
  3. mp-1202097

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-1202097
  • 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: 52
  • Number of elements: 5
  • Element list: ['Pr', 'H', 'C', 'S', 'O']
  • Chemical System: C-H-O-Pr-S
  • Density: 3.337388351168328
  • Atomic Density: 0.0870914349848108
  • Unit Cell Volume: 597.0736388609175
  • Molar Volume: 6.9147336486650985
  • Full Formula: Pr4 H12 C4 S4 O28
  • Reduced Formula: PrH3CSO7
  • Formula Anonymous: ABCD3E7
  • Spacegroup Number: 76
  • Spacegroup Symbol: P4_1
  • Crystal System: tetragonal
  • Pointgroup: 4

Thermodynamics:

  • Final energy: -357.05216914
  • Final energy per atom: -6.866387868076923
  • 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.