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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199507

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-1199507
  • 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: 60
  • Number of elements: 6
  • Element list: ['Si', 'B', 'H', 'C', 'N', 'Cl']
  • Chemical System: B-C-Cl-H-N-Si
  • Density: 1.4146063718028554
  • Atomic Density: 0.04887618478381957
  • Unit Cell Volume: 1227.591725200756
  • Molar Volume: 12.321216941616987
  • Full Formula: Si6 B6 H18 C6 N6 Cl18
  • Reduced Formula: SiBH3CNCl3
  • Formula Anonymous: ABCDE3F3
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -332.56246446
  • Final energy per atom: -5.542707741
  • 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.