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  1. Third-Parties
  2. MatprojStructure
  3. mp-1181575

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-1181575
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 7
  • Element list: ['K', 'Na', 'Fe', 'H', 'S', 'N', 'O']
  • Chemical System: Fe-H-K-N-Na-O-S
  • Density: 2.177431971766487
  • Atomic Density: 0.07650310132281948
  • Unit Cell Volume: 888.8528546452121
  • Molar Volume: 7.871760302354834
  • Full Formula: K3 Na8 Fe1 H12 S6 N2 O36
  • Reduced Formula: K3Na8FeH12S6(NO18)2
  • Formula Anonymous: AB2C3D6E8F12G36
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -406.27293251
  • Final energy per atom: -5.9746019486764705
  • 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.