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  1. Third-Parties
  2. MatprojStructure
  3. mp-1205245

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-1205245
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 100
  • Number of elements: 4
  • Element list: ['B', 'H', 'C', 'Cl']
  • Chemical System: B-C-Cl-H
  • Density: 1.704466050859191
  • Atomic Density: 0.04907216595777669
  • Unit Cell Volume: 2037.8150841363572
  • Molar Volume: 12.272009279520384
  • Full Formula: B44 H8 C4 Cl44
  • Reduced Formula: B11H2CCl11
  • Formula Anonymous: AB2C11D11
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -528.17922498
  • Final energy per atom: -5.2817922498
  • 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.