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  1. Third-Parties
  2. MatprojStructure
  3. mp-558932

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-558932
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 92
  • Number of elements: 4
  • Element list: ['K', 'Ni', 'As', 'F']
  • Chemical System: As-F-K-Ni
  • Density: 3.0888557904151646
  • Atomic Density: 0.06438181934026375
  • Unit Cell Volume: 1428.974840145036
  • Molar Volume: 9.353790902012943
  • Full Formula: K4 Ni4 As12 F72
  • Reduced Formula: KNiAs3F18
  • Formula Anonymous: ABC3D18
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -450.76148869
  • Final energy per atom: -4.899581398804348
  • 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.