Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1213504

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-1213504
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['Fe', 'P', 'H', 'O']
  • Chemical System: Fe-H-O-P
  • Density: 3.1127567651408325
  • Atomic Density: 0.08319724432713502
  • Unit Cell Volume: 769.256247819331
  • Molar Volume: 7.238389695121023
  • Full Formula: Fe12 P8 H12 O32
  • Reduced Formula: Fe3P2H3O8
  • Formula Anonymous: A2B3C3D8
  • Spacegroup Number: 30
  • Spacegroup Symbol: Pnc2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -447.24413587
  • Final energy per atom: -6.98818962296875
  • 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.