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  1. Third-Parties
  2. MatprojStructure
  3. mp-1180133

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-1180133
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 4
  • Element list: ['Na', 'Ca', 'H', 'Ir']
  • Chemical System: Ca-H-Ir-Na
  • Density: 4.600387616413313
  • Atomic Density: 0.0954101470852909
  • Unit Cell Volume: 94.32958940891837
  • Molar Volume: 6.311845169483462
  • Full Formula: Na1 Ca1 H6 Ir1
  • Reduced Formula: NaCaH6Ir
  • Formula Anonymous: ABCD6
  • Spacegroup Number: 216
  • Spacegroup Symbol: F-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -38.44377956
  • Final energy per atom: -4.2715310622222225
  • 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.