Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1101558

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-1101558
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 3
  • Element list: ['Fe', 'P', 'O']
  • Chemical System: Fe-O-P
  • Density: 2.83766552789418
  • Atomic Density: 0.07074504647453253
  • Unit Cell Volume: 1243.9033456805923
  • Molar Volume: 8.51245572673121
  • Full Formula: Fe12 P16 O60
  • Reduced Formula: Fe3P4O15
  • Formula Anonymous: A3B4C15
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -684.26851738
  • Final energy per atom: -7.77577860659091
  • 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.