Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1180384

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-1180384
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 4
  • Element list: ['Nb', 'Tl', 'S', 'Br']
  • Chemical System: Br-Nb-S-Tl
  • Density: 4.3411093067672315
  • Atomic Density: 0.02756145989160395
  • Unit Cell Volume: 1959.257608717963
  • Molar Volume: 21.849861305186252
  • Full Formula: Nb12 Tl6 S2 Br34
  • Reduced Formula: Nb6Tl3SBr17
  • Formula Anonymous: AB3C6D17
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -254.90215645000004
  • Final energy per atom: -4.72041030462963
  • 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.