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  1. Third-Parties
  2. MatprojStructure
  3. mp-452

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-452
  • 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: 16
  • Number of elements: 2
  • Element list: ['Co', 'As']
  • Chemical System: As-Co
  • Density: 6.66205064236411
  • Atomic Density: 0.05656692319229065
  • Unit Cell Volume: 282.85080921955813
  • Molar Volume: 10.646046170000531
  • Full Formula: Co4 As12
  • Reduced Formula: CoAs3
  • Formula Anonymous: AB3
  • Spacegroup Number: 204
  • Spacegroup Symbol: Im-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -89.22020355
  • Final energy per atom: -5.576262721875
  • 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.