Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-29655

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-29655
  • 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: 56
  • Number of elements: 3
  • Element list: ['B', 'H', 'C']
  • Chemical System: B-C-H
  • Density: 0.8344526425520985
  • Atomic Density: 0.09339398177798147
  • Unit Cell Volume: 599.6103703247669
  • Molar Volume: 6.448103662949059
  • Full Formula: B16 H32 C8
  • Reduced Formula: B2H4C
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -296.59436594
  • Final energy per atom: -5.296327963214286
  • 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.