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  1. Third-Parties
  2. MatprojStructure
  3. mp-12752

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-12752
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 7
  • Number of elements: 2
  • Element list: ['Zr', 'Al']
  • Chemical System: Al-Zr
  • Density: 5.301739040406556
  • Atomic Density: 0.05012884057120133
  • Unit Cell Volume: 139.64017360540055
  • Molar Volume: 12.01332544575084
  • Full Formula: Zr4 Al3
  • Reduced Formula: Zr4Al3
  • Formula Anonymous: A3B4
  • Spacegroup Number: 191
  • Spacegroup Symbol: P6/mmm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -48.64926711
  • Final energy per atom: -6.949895301428571
  • 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.