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  1. Third-Parties
  2. MatprojStructure
  3. mp-1006593

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-1006593
  • 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: 128
  • Number of elements: 3
  • Element list: ['K', 'Hf', 'Se']
  • Chemical System: Hf-K-Se
  • Density: 3.8403812715888415
  • Atomic Density: 0.02755640813037326
  • Unit Cell Volume: 4645.017572479473
  • Molar Volume: 21.853866917300692
  • Full Formula: K24 Hf16 Se88
  • Reduced Formula: K3Hf2Se11
  • Formula Anonymous: A2B3C11
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -627.56000111
  • Final energy per atom: -4.902812508671875
  • 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.