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  1. Third-Parties
  2. MatprojStructure
  3. mp-731849

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-731849
  • 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: 26
  • Number of elements: 3
  • Element list: ['Ca', 'B', 'O']
  • Chemical System: B-Ca-O
  • Density: 2.0022966521793566
  • Atomic Density: 0.07070802986516656
  • Unit Cell Volume: 367.7092976509105
  • Molar Volume: 8.51691211236354
  • Full Formula: Ca2 B4 O20
  • Reduced Formula: Ca(BO5)2
  • Formula Anonymous: AB2C10
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -157.72040297
  • Final energy per atom: -6.0661693450000005
  • 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.