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  1. Third-Parties
  2. MatprojStructure
  3. mp-1193698

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-1193698
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 3
  • Element list: ['Zr', 'Fe', 'C']
  • Chemical System: C-Fe-Zr
  • Density: 7.259798780600806
  • Atomic Density: 0.06752532196517053
  • Unit Cell Volume: 414.6592594470318
  • Molar Volume: 8.918344385097804
  • Full Formula: Zr12 Fe12 C4
  • Reduced Formula: Zr3Fe3C
  • Formula Anonymous: AB3C3
  • Spacegroup Number: 227
  • Spacegroup Symbol: Fd-3m1
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -249.91738926
  • Final energy per atom: -8.925621045
  • 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.