Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1208787

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-1208787
  • 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: 172
  • Number of elements: 3
  • Element list: ['Ti', 'C', 'Cl']
  • Chemical System: C-Cl-Ti
  • Density: 1.9917477085735578
  • Atomic Density: 0.0713746525985041
  • Unit Cell Volume: 2409.8190847601386
  • Molar Volume: 8.437366124744143
  • Full Formula: Ti6 C140 Cl26
  • Reduced Formula: Ti3C70Cl13
  • Formula Anonymous: A3B13C70
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -1401.7396379399995
  • Final energy per atom: -8.149649057790695
  • 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.