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  1. Third-Parties
  2. MatprojStructure
  3. mp-558475

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-558475
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 4
  • Element list: ['K', 'Nb', 'S', 'O']
  • Chemical System: K-Nb-O-S
  • Density: 2.4994671921167018
  • Atomic Density: 0.03769380791796612
  • Unit Cell Volume: 1804.0098296248
  • Molar Volume: 15.976472244741416
  • Full Formula: K16 Nb8 S40 O4
  • Reduced Formula: K4Nb2S10O
  • Formula Anonymous: AB2C4D10
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -377.02885825
  • Final energy per atom: -5.544542033088235
  • 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.