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  1. Third-Parties
  2. MatprojStructure
  3. mp-559642

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-559642
  • 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: 60
  • Number of elements: 5
  • Element list: ['Ca', 'Zr', 'Al', 'B', 'O']
  • Chemical System: Al-B-Ca-O-Zr
  • Density: 3.8846288773914948
  • Atomic Density: 0.10429125619804071
  • Unit Cell Volume: 575.3118927445348
  • Molar Volume: 5.774348665016019
  • Full Formula: Ca2 Zr2 Al18 B2 O36
  • Reduced Formula: CaZrAl9BO18
  • Formula Anonymous: ABCD9E18
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -486.83672806
  • Final energy per atom: -8.113945467666666
  • 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.