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  1. Third-Parties
  2. MatprojStructure
  3. mp-13592

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-13592
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Tl', 'B', 'C', 'N']
  • Chemical System: B-C-N-Tl
  • Density: 2.7164830722846194
  • Atomic Density: 0.051239878480180724
  • Unit Cell Volume: 390.32098812911664
  • Molar Volume: 11.752839660479149
  • Full Formula: Tl2 B2 C8 N8
  • Reduced Formula: TlB(CN)4
  • Formula Anonymous: ABC4D4
  • Spacegroup Number: 88
  • Spacegroup Symbol: I4_1/a
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -157.24558725
  • Final energy per atom: -7.8622793625
  • 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.