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  1. Third-Parties
  2. MatprojStructure
  3. mp-557467

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-557467
  • 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: 4
  • Element list: ['Li', 'Ca', 'B', 'O']
  • Chemical System: B-Ca-Li-O
  • Density: 2.3119615643632274
  • Atomic Density: 0.09759412451526915
  • Unit Cell Volume: 266.40948037739867
  • Molar Volume: 6.170597656273665
  • Full Formula: Li8 Ca2 B4 O12
  • Reduced Formula: Li4Ca(BO3)2
  • Formula Anonymous: AB2C4D6
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -177.60670529
  • Final energy per atom: -6.831027126538462
  • 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.