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  1. Third-Parties
  2. MatprojStructure
  3. mp-1224418

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-1224418
  • 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: 8
  • Number of elements: 3
  • Element list: ['Hf', 'Se', 'S']
  • Chemical System: Hf-S-Se
  • Density: 6.066744385596019
  • Atomic Density: 0.04235579906833465
  • Unit Cell Volume: 188.87614390400745
  • Molar Volume: 14.21798405994936
  • Full Formula: Hf2 Se3 S3
  • Reduced Formula: Hf2(SeS)3
  • Formula Anonymous: A2B3C3
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -54.3411009
  • Final energy per atom: -6.7926376125
  • 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.