Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1224218

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-1224218
  • Created at: Sept. 4, 2022, 2:45 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: ['Hf', 'Ti', 'Se']
  • Chemical System: Hf-Se-Ti
  • Density: 5.89666447633478
  • Atomic Density: 0.03929628179785365
  • Unit Cell Volume: 152.68620147995068
  • Molar Volume: 15.324963290366389
  • Full Formula: Hf1 Ti1 Se4
  • Reduced Formula: HfTiSe4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 10
  • Spacegroup Symbol: P12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -40.97954057
  • Final energy per atom: -6.829923428333333
  • 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.