Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-630511

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-630511
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 4
  • Element list: ['Ca', 'Fe', 'Cl', 'O']
  • Chemical System: Ca-Cl-Fe-O
  • Density: 3.5000618139352815
  • Atomic Density: 0.06723334486349318
  • Unit Cell Volume: 208.23000891038242
  • Molar Volume: 8.957074457959838
  • Full Formula: Ca4 Fe2 Cl2 O6
  • Reduced Formula: Ca2FeClO3
  • Formula Anonymous: ABC2D3
  • Spacegroup Number: 129
  • Spacegroup Symbol: P4/nmm1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -94.91762146
  • Final energy per atom: -6.779830104285715
  • 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.