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  1. Third-Parties
  2. MatprojStructure
  3. mp-1101862

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-1101862
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 3
  • Element list: ['Na', 'B', 'H']
  • Chemical System: B-H-Na
  • Density: 1.1396214030019656
  • Atomic Density: 0.10884221544214265
  • Unit Cell Volume: 110.25133907145478
  • Molar Volume: 5.5329090238899035
  • Full Formula: Na2 B2 H8
  • Reduced Formula: NaBH4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 114
  • Spacegroup Symbol: P-42_1c
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -48.41097152
  • Final energy per atom: -4.034247626666667
  • 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.