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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195164

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-1195164
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 184
  • Number of elements: 7
  • Element list: ['Cu', 'B', 'P', 'H', 'C', 'S', 'F']
  • Chemical System: B-C-Cu-F-H-P-S
  • Density: 1.3844603130150794
  • Atomic Density: 0.0733615954930731
  • Unit Cell Volume: 2508.12429532525
  • Molar Volume: 8.208846494578514
  • Full Formula: Cu4 B4 P16 H96 C32 S16 F16
  • Reduced Formula: CuBP4H24C8(SF)4
  • Formula Anonymous: ABC4D4E4F8G24
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -960.2813068000002
  • Final energy per atom: -5.2189201456521745
  • 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.