Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203483

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-1203483
  • 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: 32
  • Number of elements: 3
  • Element list: ['B', 'H', 'N']
  • Chemical System: B-H-N
  • Density: 0.8766784587430655
  • Atomic Density: 0.13683908440043283
  • Unit Cell Volume: 233.85131623914012
  • Molar Volume: 4.400892322823049
  • Full Formula: B4 H24 N4
  • Reduced Formula: BH6N
  • Formula Anonymous: ABC6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -151.40449117
  • Final energy per atom: -4.7313903490625
  • 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.