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  1. Third-Parties
  2. MatprojStructure
  3. mp-1068653

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-1068653
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 5
  • Number of elements: 3
  • Element list: ['Ca', 'Si', 'Ir']
  • Chemical System: Ca-Ir-Si
  • Density: 5.9671737674723175
  • Atomic Density: 0.056760369765292897
  • Unit Cell Volume: 88.08963050584875
  • Molar Volume: 10.609763088052222
  • Full Formula: Ca1 Si3 Ir1
  • Reduced Formula: CaSi3Ir
  • Formula Anonymous: ABC3
  • Spacegroup Number: 107
  • Spacegroup Symbol: I4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -30.290041509999995
  • Final energy per atom: -6.058008301999999
  • 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.