Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1195117

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-1195117
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 5
  • Element list: ['Li', 'Fe', 'P', 'H', 'O']
  • Chemical System: Fe-H-Li-O-P
  • Density: 2.5320134139457564
  • Atomic Density: 0.08214641577854688
  • Unit Cell Volume: 584.3225117624127
  • Molar Volume: 7.3309841980625094
  • Full Formula: Li4 Fe4 P8 H8 O24
  • Reduced Formula: LiFeP2(HO3)2
  • Formula Anonymous: ABC2D2E6
  • Spacegroup Number: 122
  • Spacegroup Symbol: I-42d
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -328.78392552
  • Final energy per atom: -6.8496651150000005
  • 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.