Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227996

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-1227996
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 4
  • Element list: ['Ca', 'Fe', 'Si', 'O']
  • Chemical System: Ca-Fe-O-Si
  • Density: 4.051080801684619
  • Atomic Density: 0.09174534432761085
  • Unit Cell Volume: 871.9788517478365
  • Molar Volume: 6.563974231210804
  • Full Formula: Ca6 Fe14 Si12 O48
  • Reduced Formula: Ca3Fe7(SiO4)6
  • Formula Anonymous: A3B6C7D24
  • Spacegroup Number: 214
  • Spacegroup Symbol: I4_132
  • Crystal System: cubic
  • Pointgroup: 432

Thermodynamics:

  • Final energy: -646.3809301599999
  • Final energy per atom: -8.079761627
  • 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.