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  1. Third-Parties
  2. MatprojStructure
  3. mp-1191142

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-1191142
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 5
  • Element list: ['Cu', 'B', 'H', 'Cl', 'O']
  • Chemical System: B-Cl-Cu-H-O
  • Density: 2.670208948535955
  • Atomic Density: 0.09946286113196408
  • Unit Cell Volume: 221.1880871877506
  • Molar Volume: 6.054662706726304
  • Full Formula: Cu2 B2 H8 Cl2 O8
  • Reduced Formula: CuBH4ClO4
  • Formula Anonymous: ABCD4E4
  • Spacegroup Number: 85
  • Spacegroup Symbol: P4/n1
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -125.33152346
  • Final energy per atom: -5.69688743
  • 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.