Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1178328

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-1178328
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 4
  • Element list: ['Fe', 'H', 'Se', 'O']
  • Chemical System: Fe-H-O-Se
  • Density: 3.369420672141098
  • Atomic Density: 0.08537998070598372
  • Unit Cell Volume: 538.767983075641
  • Molar Volume: 7.053340502310452
  • Full Formula: Fe4 H12 Se6 O24
  • Reduced Formula: Fe2H6(SeO4)3
  • Formula Anonymous: A2B3C6D12
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -276.25703457
  • Final energy per atom: -6.005587708043477
  • 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.