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  1. Third-Parties
  2. MatprojStructure
  3. mp-1405110

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-1405110
  • 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: 13
  • Number of elements: 3
  • Element list: ['Ca', 'Ti', 'S']
  • Chemical System: Ca-S-Ti
  • Density: 3.0774368283952347
  • Atomic Density: 0.049363375234314964
  • Unit Cell Volume: 263.3531426546993
  • Molar Volume: 12.19961303580738
  • Full Formula: Ca1 Ti4 S8
  • Reduced Formula: Ca(TiS2)4
  • Formula Anonymous: AB4C8
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -89.12295606
  • Final energy per atom: -6.855612004615385
  • 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.