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  1. Third-Parties
  2. MatprojStructure
  3. mp-559670

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-559670
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 5
  • Element list: ['K', 'Ba', 'Y', 'Si', 'O']
  • Chemical System: Ba-K-O-Si-Y
  • Density: 3.921115263455465
  • Atomic Density: 0.06536642139379976
  • Unit Cell Volume: 734.3219802538091
  • Molar Volume: 9.212896517188291
  • Full Formula: K4 Ba4 Y4 Si8 O28
  • Reduced Formula: KBaYSi2O7
  • Formula Anonymous: ABCD2E7
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -382.33753933
  • Final energy per atom: -7.965365402708334
  • 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.