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  1. Third-Parties
  2. MatprojStructure
  3. mp-23045

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-23045
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 3
  • Element list: ['B', 'N', 'Cl']
  • Chemical System: B-Cl-N
  • Density: 1.775709227682592
  • Atomic Density: 0.04468515496843907
  • Unit Cell Volume: 268.5455607902792
  • Molar Volume: 13.476826396268317
  • Full Formula: B3 N3 Cl6
  • Reduced Formula: BNCl2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -67.59977184
  • Final energy per atom: -5.63331432
  • 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.