Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1202157

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-1202157
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 4
  • Element list: ['Tl', 'Hg', 'Se', 'Br']
  • Chemical System: Br-Hg-Se-Tl
  • Density: 6.963926903174094
  • Atomic Density: 0.031602187474659135
  • Unit Cell Volume: 1012.5881325670845
  • Molar Volume: 19.056088331951635
  • Full Formula: Tl2 Hg12 Se8 Br10
  • Reduced Formula: TlHg6Se4Br5
  • Formula Anonymous: AB4C5D6
  • Spacegroup Number: 87
  • Spacegroup Symbol: I4/m
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -75.0626006
  • Final energy per atom: -2.34570626875
  • 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.