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  1. Third-Parties
  2. MatprojStructure
  3. mp-1225675

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-1225675
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 3
  • Element list: ['Cu', 'P', 'S']
  • Chemical System: Cu-P-S
  • Density: 3.3934425894243843
  • Atomic Density: 0.05152428515223288
  • Unit Cell Volume: 77.6332944393437
  • Molar Volume: 11.687965669406326
  • Full Formula: Cu1 P1 S2
  • Reduced Formula: CuPS2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -18.75494183
  • Final energy per atom: -4.6887354575
  • 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.