Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1204652

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-1204652
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 216
  • Number of elements: 5
  • Element list: ['B', 'H', 'C', 'N', 'Cl']
  • Chemical System: B-C-Cl-H-N
  • Density: 1.1381889167842298
  • Atomic Density: 0.07407196748229888
  • Unit Cell Volume: 2916.0829304502804
  • Molar Volume: 8.130121238428185
  • Full Formula: B12 H120 C36 N18 Cl30
  • Reduced Formula: B2H20C6N3Cl5
  • Formula Anonymous: A2B3C5D6E20
  • Spacegroup Number: 152
  • Spacegroup Symbol: P3_121
  • Crystal System: trigonal
  • Pointgroup: 321

Thermodynamics:

  • Final energy: -1109.85747096
  • Final energy per atom: -5.138229032222222
  • 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.