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  1. Third-Parties
  2. MatprojStructure
  3. mp-643264

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-643264
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 4
  • Element list: ['Ba', 'Mg', 'Fe', 'H']
  • Chemical System: Ba-Fe-H-Mg
  • Density: 3.3104957020825703
  • Atomic Density: 0.09575326918908522
  • Unit Cell Volume: 125.32209188913899
  • Molar Volume: 6.289227314117078
  • Full Formula: Ba1 Mg2 Fe1 H8
  • Reduced Formula: BaMg2FeH8
  • Formula Anonymous: ABC2D8
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -46.60715343
  • Final energy per atom: -3.8839294525
  • 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.