Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1225274

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-1225274
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 6
  • Element list: ['Fe', 'P', 'H', 'C', 'O', 'F']
  • Chemical System: C-F-Fe-H-O-P
  • Density: 1.8824543439957369
  • Atomic Density: 0.06118553683153862
  • Unit Cell Volume: 849.8740501888699
  • Molar Volume: 9.842425304824383
  • Full Formula: Fe4 P4 H4 C16 O12 F12
  • Reduced Formula: FePHC4(OF)3
  • Formula Anonymous: ABCD3E3F4
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -346.89208911000003
  • Final energy per atom: -6.671001713653847
  • 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.