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  1. Third-Parties
  2. MatprojStructure
  3. mp-559516

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-559516
  • 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: 96
  • Number of elements: 4
  • Element list: ['K', 'Nb', 'S', 'O']
  • Chemical System: K-Nb-O-S
  • Density: 2.5482962215806184
  • Atomic Density: 0.06195772971759636
  • Unit Cell Volume: 1549.4434744069622
  • Molar Volume: 9.719756981814776
  • Full Formula: K12 Nb4 S16 O64
  • Reduced Formula: K3Nb(SO4)4
  • Formula Anonymous: AB3C4D16
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -650.35977981
  • Final energy per atom: -6.7745810396875
  • 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.