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  1. Third-Parties
  2. MatprojStructure
  3. mp-705528

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-705528
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 112
  • Number of elements: 5
  • Element list: ['Na', 'Ca', 'B', 'H', 'O']
  • Chemical System: B-Ca-H-Na-O
  • Density: 2.167339495878352
  • Atomic Density: 0.10968795117742439
  • Unit Cell Volume: 1021.0784210823283
  • Molar Volume: 5.490248195318155
  • Full Formula: Na4 Ca4 B20 H32 O52
  • Reduced Formula: NaCaB5H8O13
  • Formula Anonymous: ABC5D8E13
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -761.47327053
  • Final energy per atom: -6.7988684868750004
  • 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.