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  1. Third-Parties
  2. MatprojStructure
  3. mp-1226582

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-1226582
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['Cr', 'Fe', 'Cu', 'S']
  • Chemical System: Cr-Cu-Fe-S
  • Density: 4.136076898724389
  • Atomic Density: 0.06011819464609431
  • Unit Cell Volume: 465.7491823370826
  • Molar Volume: 10.01716833888863
  • Full Formula: Cr8 Fe3 Cu1 S16
  • Reduced Formula: Cr8Fe3CuS16
  • Formula Anonymous: AB3C8D16
  • Spacegroup Number: 115
  • Spacegroup Symbol: P-4m2
  • Crystal System: tetragonal
  • Pointgroup: -4m2

Thermodynamics:

  • Final energy: -196.61874169
  • Final energy per atom: -7.0220979175
  • 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.