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  1. Third-Parties
  2. MatprojStructure
  3. mp-695062

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-695062
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 5
  • Element list: ['Ca', 'Zr', 'Fe', 'Si', 'O']
  • Chemical System: Ca-Fe-O-Si-Zr
  • Density: 4.034340710246187
  • Atomic Density: 0.07658714209543875
  • Unit Cell Volume: 1044.5617607758275
  • Molar Volume: 7.86312244488185
  • Full Formula: Ca12 Zr8 Fe8 Si4 O48
  • Reduced Formula: Ca3Zr2Fe2SiO12
  • Formula Anonymous: AB2C2D3E12
  • Spacegroup Number: 142
  • Spacegroup Symbol: I4_1/acd
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -670.03441642
  • Final energy per atom: -8.37543020525
  • 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.