Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1178392

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-1178392
  • 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: 40
  • Number of elements: 2
  • Element list: ['Fe', 'O']
  • Chemical System: Fe-O
  • Density: 5.046847806969959
  • Atomic Density: 0.09516303614911281
  • Unit Cell Volume: 420.3312716643805
  • Molar Volume: 6.328235209481748
  • Full Formula: Fe16 O24
  • Reduced Formula: Fe2O3
  • Formula Anonymous: A2B3
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -318.04085307
  • Final energy per atom: -7.95102132675
  • 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.