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  1. Third-Parties
  2. MatprojStructure
  3. mp-1205028

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-1205028
  • 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: 96
  • Number of elements: 4
  • Element list: ['H', 'Ir', 'Br', 'N']
  • Chemical System: Br-H-Ir-N
  • Density: 2.9193657426470727
  • Atomic Density: 0.08160026473911197
  • Unit Cell Volume: 1176.4667713631334
  • Molar Volume: 7.3800505173036735
  • Full Formula: H60 Ir4 Br12 N20
  • Reduced Formula: H15IrBr3N5
  • Formula Anonymous: AB3C5D15
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -483.57567653
  • Final energy per atom: -5.037246630520833
  • 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.