Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1211835

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-1211835
  • 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: 26
  • Number of elements: 5
  • Element list: ['K', 'Cr', 'Fe', 'H', 'O']
  • Chemical System: Cr-Fe-H-K-O
  • Density: 2.6905843102120937
  • Atomic Density: 0.06423153027300298
  • Unit Cell Volume: 404.7856230342376
  • Molar Volume: 9.375676921294144
  • Full Formula: K2 Cr4 Fe2 H2 O16
  • Reduced Formula: KCr2FeHO8
  • Formula Anonymous: ABCD2E8
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -182.67973735
  • Final energy per atom: -7.02614374423077
  • 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.