Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1198506

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-1198506
  • 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: 140
  • Number of elements: 5
  • Element list: ['Cu', 'H', 'C', 'S', 'I']
  • Chemical System: C-Cu-H-I-S
  • Density: 2.862390897619902
  • Atomic Density: 0.06362768260362091
  • Unit Cell Volume: 2200.3001566496296
  • Molar Volume: 9.4646551839958
  • Full Formula: Cu16 H72 C24 S12 I16
  • Reduced Formula: Cu4H18C6S3I4
  • Formula Anonymous: A3B4C4D6E18
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -643.07253903
  • Final energy per atom: -4.5933752787857145
  • 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.