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  1. Third-Parties
  2. MatprojStructure
  3. mp-643047

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-643047
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 17
  • Number of elements: 3
  • Element list: ['Ba', 'H', 'Ir']
  • Chemical System: Ba-H-Ir
  • Density: 5.6621115861931
  • Atomic Density: 0.07169563270182658
  • Unit Cell Volume: 237.11346646037612
  • Molar Volume: 8.399592183034846
  • Full Formula: Ba3 H12 Ir2
  • Reduced Formula: Ba3(H6Ir)2
  • Formula Anonymous: A2B3C12
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -75.6490599
  • Final energy per atom: -4.4499447
  • 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.