Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1179159

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-1179159
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Tl', 'C', 'S', 'N']
  • Chemical System: C-N-S-Tl
  • Density: 2.169732579856329
  • Atomic Density: 0.03310532903556444
  • Unit Cell Volume: 604.1323431195735
  • Molar Volume: 18.190850039673446
  • Full Formula: Tl2 C8 S8 N2
  • Reduced Formula: TlC4S4N
  • Formula Anonymous: ABC4D4
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -122.51427465999998
  • Final energy per atom: -6.1257137329999996
  • 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.