Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1179382

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-1179382
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 38
  • Number of elements: 5
  • Element list: ['Te', 'C', 'S', 'N', 'Cl']
  • Chemical System: C-Cl-N-S-Te
  • Density: 1.6138660377621938
  • Atomic Density: 0.037928507225116405
  • Unit Cell Volume: 1001.8849351085521
  • Molar Volume: 15.87761080143991
  • Full Formula: Te2 C8 S8 N16 Cl4
  • Reduced Formula: TeC4S4(N4Cl)2
  • Formula Anonymous: AB2C4D4E8
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -244.49408108000003
  • Final energy per atom: -6.434054765263158
  • 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.