Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-758349

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-758349
  • 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: 96
  • Number of elements: 5
  • Element list: ['K', 'Fe', 'P', 'H', 'O']
  • Chemical System: Fe-H-K-O-P
  • Density: 2.5113831929199435
  • Atomic Density: 0.08122729421401377
  • Unit Cell Volume: 1181.8687416456814
  • Molar Volume: 7.4139374187858005
  • Full Formula: K4 Fe4 P16 H16 O56
  • Reduced Formula: KFeP4(H2O7)2
  • Formula Anonymous: ABC4D4E14
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -673.46098682
  • Final energy per atom: -7.015218612708334
  • 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.