Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-743549

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-743549
  • 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: 148
  • Number of elements: 5
  • Element list: ['Fe', 'P', 'H', 'N', 'O']
  • Chemical System: Fe-H-N-O-P
  • Density: 2.3317516254764254
  • Atomic Density: 0.10073692129977989
  • Unit Cell Volume: 1469.1733486630128
  • Molar Volume: 5.978086963844069
  • Full Formula: Fe6 P16 H52 N2 O72
  • Reduced Formula: Fe3P8H26NO36
  • Formula Anonymous: AB3C8D26E36
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -923.52764566
  • Final energy per atom: -6.240051659864864
  • 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.