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  1. Third-Parties
  2. MatprojStructure
  3. mp-677080

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-677080
  • 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: 81
  • Number of elements: 5
  • Element list: ['K', 'Ba', 'Ta', 'Si', 'O']
  • Chemical System: Ba-K-O-Si-Ta
  • Density: 5.609047025912229
  • Atomic Density: 0.07061522295321716
  • Unit Cell Volume: 1147.0614495356447
  • Molar Volume: 8.528105567250973
  • Full Formula: K6 Ba3 Ta12 Si8 O52
  • Reduced Formula: K6Ba3Ta12(Si2O13)4
  • Formula Anonymous: A3B6C8D12E52
  • Spacegroup Number: 25
  • Spacegroup Symbol: Pmm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -721.85990428
  • Final energy per atom: -8.911850670123457
  • 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.