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  1. Third-Parties
  2. MatprojStructure
  3. mp-554598

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-554598
  • 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: 38
  • Number of elements: 6
  • Element list: ['B', 'H', 'C', 'N', 'Cl', 'O']
  • Chemical System: B-C-Cl-H-N-O
  • Density: 1.2833532185930256
  • Atomic Density: 0.09586203801582331
  • Unit Cell Volume: 396.4030056791364
  • Molar Volume: 6.282091310228523
  • Full Formula: B4 H20 C4 N2 Cl2 O6
  • Reduced Formula: B2H10C2NClO3
  • Formula Anonymous: ABC2D2E3F10
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -216.55891799
  • Final energy per atom: -5.698918894473684
  • 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.