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  1. Third-Parties
  2. MatprojStructure
  3. mp-995194

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-995194
  • 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: 16
  • Number of elements: 5
  • Element list: ['K', 'Ba', 'Si', 'H', 'O']
  • Chemical System: Ba-H-K-O-Si
  • Density: 3.5166073490039658
  • Atomic Density: 0.06286076595035633
  • Unit Cell Volume: 254.53078336073474
  • Molar Volume: 9.580126282196316
  • Full Formula: K2 Ba2 Si2 H2 O8
  • Reduced Formula: KBaSiHO4
  • Formula Anonymous: ABCDE4
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -106.7136606
  • Final energy per atom: -6.6696037875
  • 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.