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  1. Third-Parties
  2. MatprojStructure
  3. mp-7079

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-7079
  • 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: 11
  • Number of elements: 4
  • Element list: ['Ca', 'Zr', 'Si', 'O']
  • Chemical System: Ca-O-Si-Zr
  • Density: 3.5183538832498282
  • Atomic Density: 0.07782722129757666
  • Unit Cell Volume: 141.33872206410783
  • Molar Volume: 7.737833446441591
  • Full Formula: Ca1 Zr1 Si2 O7
  • Reduced Formula: CaZrSi2O7
  • Formula Anonymous: ABC2D7
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -94.5953015
  • Final energy per atom: -8.599572863636364
  • 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.