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  1. Third-Parties
  2. MatprojStructure
  3. mp-1048589

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-1048589
  • 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: 25
  • Number of elements: 3
  • Element list: ['Ca', 'Ti', 'S']
  • Chemical System: Ca-S-Ti
  • Density: 2.867409059329504
  • Atomic Density: 0.046118976516709764
  • Unit Cell Volume: 542.0762100161098
  • Molar Volume: 13.05783695745734
  • Full Formula: Ca1 Ti8 S16
  • Reduced Formula: Ca(TiS2)8
  • Formula Anonymous: AB8C16
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -174.13543699
  • Final energy per atom: -6.965417479599999
  • 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.