Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-679971

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-679971
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 4
  • Element list: ['Ti', 'Si', 'N', 'Cl']
  • Chemical System: Cl-N-Si-Ti
  • Density: 1.8767910936270995
  • Atomic Density: 0.034671435307429645
  • Unit Cell Volume: 2422.7436578606216
  • Molar Volume: 17.369170634564217
  • Full Formula: Ti4 Si16 N8 Cl56
  • Reduced Formula: TiSi4(NCl7)2
  • Formula Anonymous: AB2C4D14
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -430.9145383999999
  • Final energy per atom: -5.12993498095238
  • 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.