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  1. Third-Parties
  2. MatprojStructure
  3. mp-542486

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-542486
  • 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: 36
  • Number of elements: 3
  • Element list: ['Sc', 'Si', 'Ni']
  • Chemical System: Ni-Sc-Si
  • Density: 4.3520100684338665
  • Atomic Density: 0.06469500716016882
  • Unit Cell Volume: 556.4571607647081
  • Molar Volume: 9.30850930287506
  • Full Formula: Sc12 Si16 Ni8
  • Reduced Formula: Sc3(Si2Ni)2
  • Formula Anonymous: A2B3C4
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -238.20542989
  • Final energy per atom: -6.616817496944445
  • 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.