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  1. Third-Parties
  2. MatprojStructure
  3. mp-27407

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-27407
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 58
  • Number of elements: 3
  • Element list: ['Ca', 'Be', 'O']
  • Chemical System: Be-Ca-O
  • Density: 2.608870434415032
  • Atomic Density: 0.08298113177493732
  • Unit Cell Volume: 698.9540725632481
  • Molar Volume: 7.2572410512950585
  • Full Formula: Ca12 Be17 O29
  • Reduced Formula: Ca12Be17O29
  • Formula Anonymous: A12B17C29
  • Spacegroup Number: 216
  • Spacegroup Symbol: F-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -415.61001814
  • Final energy per atom: -7.165689967931035
  • 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.