Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-568923

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-568923
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 4
  • Element list: ['Ba', 'B', 'N', 'Cl']
  • Chemical System: B-Ba-Cl-N
  • Density: 4.219455527500701
  • Atomic Density: 0.04369366894343785
  • Unit Cell Volume: 1647.835984961692
  • Molar Volume: 13.782639237267432
  • Full Formula: Ba24 B12 N24 Cl12
  • Reduced Formula: Ba2BN2Cl
  • Formula Anonymous: ABC2D2
  • Spacegroup Number: 214
  • Spacegroup Symbol: I4_132
  • Crystal System: cubic
  • Pointgroup: 432

Thermodynamics:

  • Final energy: -466.2639355
  • Final energy per atom: -6.475887993055555
  • 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.