Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-699412

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-699412
  • 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: 95
  • Number of elements: 5
  • Element list: ['B', 'H', 'C', 'N', 'O']
  • Chemical System: B-C-H-N-O
  • Density: 0.857415873370822
  • Atomic Density: 0.07699544760010658
  • Unit Cell Volume: 1233.8391809007223
  • Molar Volume: 7.821424444828688
  • Full Formula: B3 H52 C16 N12 O12
  • Reduced Formula: B3H52C16(NO)12
  • Formula Anonymous: A3B12C12D16E52
  • Spacegroup Number: 35
  • Spacegroup Symbol: Cmm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -543.6005555400001
  • Final energy per atom: -5.7221111109473695
  • 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.