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  1. Third-Parties
  2. MatprojStructure
  3. mp-752783

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-752783
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 29
  • Number of elements: 5
  • Element list: ['Ca', 'Cu', 'B', 'H', 'O']
  • Chemical System: B-Ca-Cu-H-O
  • Density: 2.406723532880681
  • Atomic Density: 0.11377949763369906
  • Unit Cell Volume: 254.8789597697329
  • Molar Volume: 5.292817146536926
  • Full Formula: Ca2 Cu1 B2 H12 O12
  • Reduced Formula: Ca2CuB2(HO)12
  • Formula Anonymous: AB2C2D12E12
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -174.74129274
  • Final energy per atom: -6.02556181862069
  • 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.