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  1. Third-Parties
  2. MatprojStructure
  3. mp-1246583

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-1246583
  • 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: 36
  • Number of elements: 3
  • Element list: ['Ca', 'Ir', 'N']
  • Chemical System: Ca-Ir-N
  • Density: 6.924174154209169
  • Atomic Density: 0.06693216394378984
  • Unit Cell Volume: 537.8580024729678
  • Molar Volume: 8.997379443846222
  • Full Formula: Ca12 Ir8 N16
  • Reduced Formula: Ca3(IrN2)2
  • Formula Anonymous: A2B3C4
  • Spacegroup Number: 52
  • Spacegroup Symbol: Pnna
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -244.87093906
  • Final energy per atom: -6.801970529444445
  • 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.