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  1. Third-Parties
  2. MatprojStructure
  3. mp-21677

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-21677
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 3
  • Element list: ['Ca', 'In', 'Ni']
  • Chemical System: Ca-In-Ni
  • Density: 6.611070365153039
  • Atomic Density: 0.05692675499246557
  • Unit Cell Volume: 526.9929755168829
  • Molar Volume: 10.578752926979675
  • Full Formula: Ca6 In8 Ni16
  • Reduced Formula: Ca3(InNi2)4
  • Formula Anonymous: A3B4C8
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -134.25267145
  • Final energy per atom: -4.475089048333333
  • 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.