Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-570062

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-570062
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['Zr', 'Ti', 'Se']
  • Chemical System: Se-Ti-Zr
  • Density: 4.817914898308259
  • Atomic Density: 0.038266236019097524
  • Unit Cell Volume: 156.79618964890042
  • Molar Volume: 15.737478744955554
  • Full Formula: Zr1 Ti1 Se4
  • Reduced Formula: ZrTiSe4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 10
  • Spacegroup Symbol: P12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -39.50684605
  • Final energy per atom: -6.584474341666667
  • 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.