Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1220257

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-1220257
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['Sb', 'C', 'Br', 'N']
  • Chemical System: Br-C-N-Sb
  • Density: 2.724451385907797
  • Atomic Density: 0.03047537042197409
  • Unit Cell Volume: 1312.5353177383606
  • Molar Volume: 19.76068108972933
  • Full Formula: Sb4 C12 Br18 N6
  • Reduced Formula: Sb2C6(Br3N)3
  • Formula Anonymous: A2B3C6D9
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -194.22909471
  • Final energy per atom: -4.85572736775
  • 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.