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  1. Third-Parties
  2. MatprojStructure
  3. mp-571461

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-571461
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 7
  • Number of elements: 3
  • Element list: ['K', 'Zn', 'As']
  • Chemical System: As-K-Zn
  • Density: 2.3531513351728806
  • Atomic Density: 0.02669131920487421
  • Unit Cell Volume: 262.2575507141551
  • Molar Volume: 22.56216979676401
  • Full Formula: K4 Zn1 As2
  • Reduced Formula: K4ZnAs2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -18.21012566
  • Final energy per atom: -2.6014465228571426
  • 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.