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  1. Third-Parties
  2. MatprojStructure
  3. mp-643451

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-643451
  • 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: 24
  • Number of elements: 4
  • Element list: ['Ba', 'Mg', 'H', 'Ru']
  • Chemical System: Ba-H-Mg-Ru
  • Density: 3.6698296321885207
  • Atomic Density: 0.08987775783726142
  • Unit Cell Volume: 267.02935829191443
  • Molar Volume: 6.700368261193258
  • Full Formula: Ba2 Mg4 H16 Ru2
  • Reduced Formula: BaMg2H8Ru
  • Formula Anonymous: ABC2D8
  • Spacegroup Number: 131
  • Spacegroup Symbol: P4_2/mmc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -95.81452137
  • Final energy per atom: -3.9922717237499996
  • 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.