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  1. Third-Parties
  2. MatprojStructure
  3. mp-1220841

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-1220841
  • 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: 32
  • Number of elements: 3
  • Element list: ['Na', 'B', 'Ir']
  • Chemical System: B-Ir-Na
  • Density: 8.970985566179714
  • Atomic Density: 0.0672276469260731
  • Unit Cell Volume: 475.99464600016137
  • Molar Volume: 8.957833622560447
  • Full Formula: Na4 B16 Ir12
  • Reduced Formula: NaB4Ir3
  • Formula Anonymous: AB3C4
  • Spacegroup Number: 39
  • Spacegroup Symbol: Aem2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -226.3625895
  • Final energy per atom: -7.073830921875
  • 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.