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  1. Third-Parties
  2. MatprojStructure
  3. mp-849805

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-849805
  • 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: 160
  • Number of elements: 5
  • Element list: ['B', 'H', 'C', 'S', 'I']
  • Chemical System: B-C-H-I-S
  • Density: 1.4881142467214188
  • Atomic Density: 0.0919198436213007
  • Unit Cell Volume: 1740.6469995660761
  • Molar Volume: 6.551513278036606
  • Full Formula: B48 H84 C16 S8 I4
  • Reduced Formula: B12H21C4S2I
  • Formula Anonymous: AB2C4D12E21
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -830.90657831
  • Final energy per atom: -5.1931661144375
  • 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.