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  1. Third-Parties
  2. MatprojStructure
  3. mp-1106370

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-1106370
  • 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: 16
  • Number of elements: 3
  • Element list: ['B', 'N', 'Cl']
  • Chemical System: B-Cl-N
  • Density: 1.826534515718391
  • Atomic Density: 0.05923550345303324
  • Unit Cell Volume: 270.1082807996409
  • Molar Volume: 10.16643804635652
  • Full Formula: B4 N8 Cl4
  • Reduced Formula: BN2Cl
  • Formula Anonymous: ABC2
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -98.27253052
  • Final energy per atom: -6.1420331575
  • 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.