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  1. Third-Parties
  2. MatprojStructure
  3. mp-558143

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-558143
  • 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: 22
  • Number of elements: 4
  • Element list: ['Pr', 'S', 'N', 'Cl']
  • Chemical System: Cl-N-Pr-S
  • Density: 4.843710804051121
  • Atomic Density: 0.04112639951264503
  • Unit Cell Volume: 534.9362030399893
  • Molar Volume: 14.643005056030708
  • Full Formula: Pr8 S6 N2 Cl6
  • Reduced Formula: Pr4S3NCl3
  • Formula Anonymous: AB3C3D4
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -143.84528989
  • Final energy per atom: -6.538422267727273
  • 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.