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  1. Third-Parties
  2. MatprojStructure
  3. mp-542863

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-542863
  • 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: 60
  • Number of elements: 5
  • Element list: ['Ca', 'Nb', 'Si', 'O', 'F']
  • Chemical System: Ca-F-Nb-O-Si
  • Density: 3.1703537704207734
  • Atomic Density: 0.07373614091249305
  • Unit Cell Volume: 813.7122346992024
  • Molar Volume: 8.167149359154589
  • Full Formula: Ca14 Nb2 Si8 O34 F2
  • Reduced Formula: Ca7NbSi4O17F
  • Formula Anonymous: ABC4D7E17
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -472.54019393
  • Final energy per atom: -7.875669898833333
  • 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.