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  1. Third-Parties
  2. MatprojStructure
  3. mp-21591

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-21591
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 3
  • Element list: ['Zr', 'Cr', 'Si']
  • Chemical System: Cr-Si-Zr
  • Density: 5.5235845360162745
  • Atomic Density: 0.06673076900051116
  • Unit Cell Volume: 719.308359830715
  • Molar Volume: 9.024533734886031
  • Full Formula: Zr12 Cr12 Si24
  • Reduced Formula: ZrCrSi2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 55
  • Spacegroup Symbol: Pbam
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -376.72431494
  • Final energy per atom: -7.848423227916666
  • 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.