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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227429

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-1227429
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 17
  • Number of elements: 3
  • Element list: ['Ca', 'Si', 'F']
  • Chemical System: Ca-F-Si
  • Density: 2.2734830070565373
  • Atomic Density: 0.03956389443084708
  • Unit Cell Volume: 429.68469723611133
  • Molar Volume: 15.221304289257914
  • Full Formula: Ca10 Si6 F1
  • Reduced Formula: Ca10Si6F
  • Formula Anonymous: AB6C10
  • Spacegroup Number: 121
  • Spacegroup Symbol: I-42m
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -68.28636255
  • Final energy per atom: -4.016844855882353
  • 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.