Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-531696

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-531696
  • 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: 52
  • Number of elements: 3
  • Element list: ['Ti', 'Zn', 'S']
  • Chemical System: S-Ti-Zn
  • Density: 3.459541244504115
  • Atomic Density: 0.0536714272562607
  • Unit Cell Volume: 968.858155228847
  • Molar Volume: 11.220384975503936
  • Full Formula: Ti18 Zn2 S32
  • Reduced Formula: Ti9ZnS16
  • Formula Anonymous: AB9C16
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -361.33073597
  • Final energy per atom: -6.948667999423076
  • 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.