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  1. Third-Parties
  2. MatprojStructure
  3. mp-554724

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-554724
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['Cu', 'P', 'S', 'I']
  • Chemical System: Cu-I-P-S
  • Density: 2.762720303091585
  • Atomic Density: 0.03647323672039907
  • Unit Cell Volume: 987.0250966749437
  • Molar Volume: 16.511122405080886
  • Full Formula: Cu4 P16 S12 I4
  • Reduced Formula: CuP4S3I
  • Formula Anonymous: ABC3D4
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -172.81404039999998
  • Final energy per atom: -4.80039001111111
  • 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.