Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1191962

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-1191962
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 4
  • Element list: ['Cd', 'I', 'Cl', 'O']
  • Chemical System: Cd-Cl-I-O
  • Density: 4.723675073077428
  • Atomic Density: 0.05288024851712125
  • Unit Cell Volume: 453.8556582658537
  • Molar Volume: 11.388261078330952
  • Full Formula: Cd4 I4 Cl4 O12
  • Reduced Formula: CdIClO3
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -103.91501861
  • Final energy per atom: -4.329792442083334
  • 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.