Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1196619

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-1196619
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 3
  • Element list: ['Ir', 'Se', 'Cl']
  • Chemical System: Cl-Ir-Se
  • Density: 4.541994639054052
  • Atomic Density: 0.03555557978401939
  • Unit Cell Volume: 1912.4986967745328
  • Molar Volume: 16.937259346018816
  • Full Formula: Ir8 Se36 Cl24
  • Reduced Formula: Ir2(Se3Cl2)3
  • Formula Anonymous: A2B6C9
  • Spacegroup Number: 88
  • Spacegroup Symbol: I4_1/a
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -295.328958
  • Final energy per atom: -4.343072911764706
  • 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.