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  1. Third-Parties
  2. MatprojStructure
  3. mp-706629

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-706629
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 4
  • Element list: ['Na', 'B', 'H', 'O']
  • Chemical System: B-H-Na-O
  • Density: 1.8402409765494097
  • Atomic Density: 0.1065244987956218
  • Unit Cell Volume: 788.5509995326299
  • Molar Volume: 5.653291804314514
  • Full Formula: Na6 B12 H30 O36
  • Reduced Formula: NaB2H5O6
  • Formula Anonymous: AB2C5D6
  • Spacegroup Number: 155
  • Spacegroup Symbol: R32H
  • Crystal System: trigonal
  • Pointgroup: 32

Thermodynamics:

  • Final energy: -532.18215306
  • Final energy per atom: -6.335501822142858
  • 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.