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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204978

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-1204978
  • 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: 78
  • Number of elements: 6
  • Element list: ['Si', 'B', 'H', 'C', 'N', 'Cl']
  • Chemical System: B-C-Cl-H-N-Si
  • Density: 1.20971639754037
  • Atomic Density: 0.061546110461372136
  • Unit Cell Volume: 1267.3424756704119
  • Molar Volume: 9.78476253796679
  • Full Formula: Si6 B6 H36 C12 N6 Cl12
  • Reduced Formula: SiBH6C2NCl2
  • Formula Anonymous: ABCD2E2F6
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -431.1454967899999
  • Final energy per atom: -5.527506369102563
  • 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.