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  1. Third-Parties
  2. MatprojStructure
  3. mp-565597

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-565597
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 4
  • Element list: ['Cu', 'P', 'S', 'I']
  • Chemical System: Cu-I-P-S
  • Density: 3.635167371976242
  • Atomic Density: 0.03721656964938048
  • Unit Cell Volume: 2257.0591752912483
  • Molar Volume: 16.18134292530168
  • Full Formula: Cu18 P24 S24 I18
  • Reduced Formula: Cu3P4S4I3
  • Formula Anonymous: A3B3C4D4
  • Spacegroup Number: 185
  • Spacegroup Symbol: P6_3cm
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -367.67423885
  • Final energy per atom: -4.377074272023809
  • 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.