Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-780423

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-780423
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['Li', 'Fe', 'P', 'H', 'O']
  • Chemical System: Fe-H-Li-O-P
  • Density: 2.51436540678796
  • Atomic Density: 0.08614459130098562
  • Unit Cell Volume: 464.3355943293255
  • Molar Volume: 6.990735772323639
  • Full Formula: Li4 Fe4 P4 H8 O20
  • Reduced Formula: LiFePH2O5
  • Formula Anonymous: ABCD2E5
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -271.32933782
  • Final energy per atom: -6.7832334455
  • 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.