Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-735701

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-735701
  • 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: 140
  • Number of elements: 5
  • Element list: ['K', 'Fe', 'P', 'H', 'O']
  • Chemical System: Fe-H-K-O-P
  • Density: 2.3398393286362817
  • Atomic Density: 0.09370900341488116
  • Unit Cell Volume: 1493.9866490754691
  • Molar Volume: 6.426427067352285
  • Full Formula: K2 Fe6 P16 H44 O72
  • Reduced Formula: KFe3P8(H11O18)2
  • Formula Anonymous: AB3C8D22E36
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -913.31809036
  • Final energy per atom: -6.523700645428572
  • 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.