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  1. Third-Parties
  2. MatprojStructure
  3. mp-605642

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-605642
  • 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: 192
  • Number of elements: 4
  • Element list: ['K', 'B', 'H', 'O']
  • Chemical System: B-H-K-O
  • Density: 2.0209510405128848
  • Atomic Density: 0.08614034201172044
  • Unit Cell Volume: 2228.9207996629043
  • Molar Volume: 6.991080624198839
  • Full Formula: K16 B48 H32 O96
  • Reduced Formula: KB3(HO3)2
  • Formula Anonymous: AB2C3D6
  • Spacegroup Number: 130
  • Spacegroup Symbol: P4/ncc1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -1385.32100203
  • Final energy per atom: -7.215213552239583
  • 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.