Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1048678

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-1048678
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 31
  • Number of elements: 3
  • Element list: ['Ca', 'Ti', 'S']
  • Chemical System: Ca-S-Ti
  • Density: 3.2636422711137496
  • Atomic Density: 0.05178632509765894
  • Unit Cell Volume: 598.6136290138377
  • Molar Volume: 11.628824305728227
  • Full Formula: Ca7 Ti8 S16
  • Reduced Formula: Ca7(TiS2)8
  • Formula Anonymous: A7B8C16
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -199.88346559
  • Final energy per atom: -6.447853728709677
  • 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.