Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1225639

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-1225639
  • 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: 54
  • Number of elements: 5
  • Element list: ['Fe', 'P', 'H', 'N', 'O']
  • Chemical System: Fe-H-N-O-P
  • Density: 2.614480190676542
  • Atomic Density: 0.10660683822507598
  • Unit Cell Volume: 506.5341107480492
  • Molar Volume: 5.648925397529965
  • Full Formula: Fe3 P6 H18 N3 O24
  • Reduced Formula: FeP2H6NO8
  • Formula Anonymous: ABC2D6E8
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -354.28870221
  • Final energy per atom: -6.560901892777777
  • 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.