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  1. Third-Parties
  2. MatprojStructure
  3. mp-695056

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-695056
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 5
  • Element list: ['Na', 'Ca', 'Zr', 'Si', 'O']
  • Chemical System: Ca-Na-O-Si-Zr
  • Density: 2.86650756465198
  • Atomic Density: 0.0761151710581335
  • Unit Cell Volume: 840.8310604875281
  • Molar Volume: 7.911879690056201
  • Full Formula: Na12 Ca2 Zr2 Si12 O36
  • Reduced Formula: Na6CaZr(SiO3)6
  • Formula Anonymous: ABC6D6E18
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -473.9417820000001
  • Final energy per atom: -7.405340343750002
  • 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.