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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227673

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-1227673
  • Created at: Sept. 4, 2022, 2:46 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: ['Ca', 'Al', 'Zn']
  • Chemical System: Al-Ca-Zn
  • Density: 6.356194824856698
  • Atomic Density: 0.06124707880165761
  • Unit Cell Volume: 783.7108469359507
  • Molar Volume: 9.832535490389812
  • Full Formula: Ca4 Al1 Zn43
  • Reduced Formula: Ca4AlZn43
  • Formula Anonymous: AB4C43
  • Spacegroup Number: 21
  • Spacegroup Symbol: C222
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -73.8004668
  • Final energy per atom: -1.5375097249999998
  • 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.