Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-555981

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-555981
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 4
  • Element list: ['Ca', 'Fe', 'Cl', 'O']
  • Chemical System: Ca-Cl-Fe-O
  • Density: 3.550106352836849
  • Atomic Density: 0.06701483493215035
  • Unit Cell Volume: 358.1296592657278
  • Molar Volume: 8.986280076787713
  • Full Formula: Ca6 Fe4 Cl4 O10
  • Reduced Formula: Ca3Fe2Cl2O5
  • Formula Anonymous: A2B2C3D5
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -163.09231129
  • Final energy per atom: -6.795512970416667
  • 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.