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  1. Third-Parties
  2. MatprojStructure
  3. mp-560899

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-560899
  • 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: 68
  • Number of elements: 4
  • Element list: ['Ca', 'B', 'H', 'O']
  • Chemical System: B-Ca-H-O
  • Density: 2.3729892734696425
  • Atomic Density: 0.11819164592415984
  • Unit Cell Volume: 575.3367716330275
  • Molar Volume: 5.095233857614804
  • Full Formula: Ca4 B12 H20 O32
  • Reduced Formula: CaB3H5O8
  • Formula Anonymous: AB3C5D8
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -468.83284936
  • Final energy per atom: -6.894600725882353
  • 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.