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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198259

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-1198259
  • 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: 124
  • Number of elements: 5
  • Element list: ['Si', 'P', 'H', 'C', 'Br']
  • Chemical System: Br-C-H-P-Si
  • Density: 1.8978654030681643
  • Atomic Density: 0.07088151161098256
  • Unit Cell Volume: 1749.3983576499675
  • Molar Volume: 8.496067060549136
  • Full Formula: Si4 P8 H72 C24 Br16
  • Reduced Formula: SiP2H18(C3Br2)2
  • Formula Anonymous: AB2C4D6E18
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -603.06705914
  • Final energy per atom: -4.863444025322581
  • 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.