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  1. Third-Parties
  2. MatprojStructure
  3. mp-1213447

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-1213447
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 9
  • Element list: ['K', 'Ba', 'Na', 'Ca', 'Ti', 'Fe', 'Si', 'O', 'F']
  • Chemical System: Ba-Ca-F-Fe-K-Na-O-Si-Ti
  • Density: 3.6350763449044896
  • Atomic Density: 0.08013252223179203
  • Unit Cell Volume: 798.6769693193114
  • Molar Volume: 7.515226767204836
  • Full Formula: K1 Ba1 Na1 Ca1 Ti4 Fe8 Si8 O38 F2
  • Reduced Formula: KBaNaCaTi4Fe8Si8(O19F)2
  • Formula Anonymous: ABCDE2F4G8H8I38
  • Spacegroup Number: 10
  • Spacegroup Symbol: P12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -509.28300255
  • Final energy per atom: -7.95754691484375
  • 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.