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  1. Third-Parties
  2. MatprojStructure
  3. mp-1223458

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-1223458
  • 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: 11
  • Number of elements: 5
  • Element list: ['K', 'Ba', 'Y', 'B', 'O']
  • Chemical System: B-Ba-K-O-Y
  • Density: 4.045770249911068
  • Atomic Density: 0.06998472182459813
  • Unit Cell Volume: 157.17716257512845
  • Molar Volume: 8.604936338952978
  • Full Formula: K1 Ba1 Y1 B2 O6
  • Reduced Formula: KBaY(BO3)2
  • Formula Anonymous: ABCD2E6
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -87.56201778
  • Final energy per atom: -7.960183434545455
  • 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.