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  1. Third-Parties
  2. MatprojStructure
  3. mp-561237

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-561237
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 4
  • Element list: ['Li', 'Ca', 'B', 'O']
  • Chemical System: B-Ca-Li-O
  • Density: 2.756433756921279
  • Atomic Density: 0.0941127152433777
  • Unit Cell Volume: 510.02672567538684
  • Molar Volume: 6.398859861206428
  • Full Formula: Li8 Ca8 B8 O24
  • Reduced Formula: LiCaBO3
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -348.07381106
  • Final energy per atom: -7.2515377304166675
  • 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.