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  1. Third-Parties
  2. MatprojStructure
  3. mp-1203297

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-1203297
  • 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: 120
  • Number of elements: 3
  • Element list: ['Sc', 'Ir', 'Cl']
  • Chemical System: Cl-Ir-Sc
  • Density: 3.3662604677757293
  • Atomic Density: 0.04131128085644284
  • Unit Cell Volume: 2904.775584591563
  • Molar Volume: 14.577472872184734
  • Full Formula: Sc40 Ir8 Cl72
  • Reduced Formula: Sc5IrCl9
  • Formula Anonymous: AB5C9
  • Spacegroup Number: 88
  • Spacegroup Symbol: I4_1/a
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -727.22164692
  • Final energy per atom: -6.060180391
  • 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.