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  1. Third-Parties
  2. MatprojStructure
  3. mp-557227

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-557227
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 6
  • Element list: ['K', 'Ca', 'Si', 'S', 'O', 'F']
  • Chemical System: Ca-F-K-O-S-Si
  • Density: 2.9758455307462914
  • Atomic Density: 0.07285657357170666
  • Unit Cell Volume: 631.3774824275263
  • Molar Volume: 8.265747982332588
  • Full Formula: K1 Ca12 Si4 S2 O26 F1
  • Reduced Formula: KCa12Si4S2O26F
  • Formula Anonymous: ABC2D4E12F26
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -334.63411642
  • Final energy per atom: -7.274654704782608
  • 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.