Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-684604

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-684604
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 3
  • Number of elements: 2
  • Element list: ['Cu', 'S']
  • Chemical System: Cu-S
  • Density: 3.5361107486516357
  • Atomic Density: 0.050036710138212856
  • Unit Cell Volume: 59.955980153637455
  • Molar Volume: 12.035445062965705
  • Full Formula: Cu1 S2
  • Reduced Formula: CuS2
  • Formula Anonymous: AB2
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -13.37095267
  • Final energy per atom: -4.456984223333333
  • 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.