Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-647152

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-647152
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 160
  • Number of elements: 4
  • Element list: ['Cs', 'Er', 'Co', 'I']
  • Chemical System: Co-Cs-Er-I
  • Density: 5.834211029676938
  • Atomic Density: 0.025688487136025485
  • Unit Cell Volume: 6228.471110531702
  • Molar Volume: 23.442956092009645
  • Full Formula: Cs4 Er52 Co8 I96
  • Reduced Formula: CsEr13(CoI12)2
  • Formula Anonymous: AB2C13D24
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -675.63979454
  • Final energy per atom: -4.222748715875
  • 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.