Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1224572

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-1224572
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 5
  • Element list: ['K', 'Fe', 'H', 'S', 'O']
  • Chemical System: Fe-H-K-O-S
  • Density: 2.2666635275319806
  • Atomic Density: 0.08569318057277933
  • Unit Cell Volume: 583.4770009211519
  • Molar Volume: 7.027561259539653
  • Full Formula: K4 Fe2 H16 S4 O24
  • Reduced Formula: K2FeH8(SO6)2
  • Formula Anonymous: AB2C2D8E12
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -296.10345321
  • Final energy per atom: -5.9220690642
  • 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.