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  1. Third-Parties
  2. MatprojStructure
  3. mp-862869

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-862869
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 2
  • Element list: ['Pa', 'S']
  • Chemical System: Pa-S
  • Density: 7.377064294514589
  • Atomic Density: 0.0397889707713294
  • Unit Cell Volume: 251.32592791783557
  • Molar Volume: 15.135201145588194
  • Full Formula: Pa4 S6
  • Reduced Formula: Pa2S3
  • Formula Anonymous: A2B3
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -80.49508478999999
  • Final energy per atom: -8.049508479
  • 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.