Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-685230

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-685230
  • 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: 108
  • Number of elements: 3
  • Element list: ['Fe', 'H', 'O']
  • Chemical System: Fe-H-O
  • Density: 5.095023686150674
  • Atomic Density: 0.09828831512284894
  • Unit Cell Volume: 1098.808132635223
  • Molar Volume: 6.127015965705614
  • Full Formula: Fe42 H2 O64
  • Reduced Formula: Fe21HO32
  • Formula Anonymous: AB21C32
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -823.03931216
  • Final energy per atom: -7.620734371851852
  • 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.