Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1200003

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-1200003
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 5
  • Element list: ['Fe', 'As', 'N', 'O', 'F']
  • Chemical System: As-F-Fe-N-O
  • Density: 2.9575863037222927
  • Atomic Density: 0.06255803846009697
  • Unit Cell Volume: 1023.0499800728693
  • Molar Volume: 9.626485913303148
  • Full Formula: Fe8 As8 N8 O32 F8
  • Reduced Formula: FeAsNO4F
  • Formula Anonymous: ABCDE4
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -401.47157404
  • Final energy per atom: -6.272993344375
  • 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.