Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1220416

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-1220416
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 3
  • Element list: ['Nb', 'Fe', 'O']
  • Chemical System: Fe-Nb-O
  • Density: 5.174698112184705
  • Atomic Density: 0.08788599719590219
  • Unit Cell Volume: 136.5405227553078
  • Molar Volume: 6.852218728970388
  • Full Formula: Nb2 Fe2 O8
  • Reduced Formula: NbFeO4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 30
  • Spacegroup Symbol: Pnc2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -106.37197205
  • Final energy per atom: -8.864331004166667
  • 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.