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  1. Third-Parties
  2. MatprojStructure
  3. mp-734069

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-734069
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 5
  • Element list: ['B', 'H', 'C', 'N', 'O']
  • Chemical System: B-C-H-N-O
  • Density: 1.4681827247714132
  • Atomic Density: 0.11394972103435512
  • Unit Cell Volume: 737.1672281205018
  • Molar Volume: 5.284910489762729
  • Full Formula: B4 H40 C8 N20 O12
  • Reduced Formula: BH10C2N5O3
  • Formula Anonymous: AB2C3D5E10
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -534.5774442500001
  • Final energy per atom: -6.364017193452382
  • 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.