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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195450

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-1195450
  • 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: 142
  • Number of elements: 5
  • Element list: ['Li', 'Ca', 'B', 'H', 'O']
  • Chemical System: B-Ca-H-Li-O
  • Density: 2.0532743284363946
  • Atomic Density: 0.10268266787614672
  • Unit Cell Volume: 1382.9013497319418
  • Molar Volume: 5.864807454422354
  • Full Formula: Li8 Ca4 B32 H28 O70
  • Reduced Formula: Li4Ca2B16(H2O5)7
  • Formula Anonymous: A2B4C14D16E35
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1023.72215822
  • Final energy per atom: -7.209310973380282
  • 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.