Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-780431

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-780431
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 5
  • Element list: ['Li', 'Fe', 'P', 'H', 'O']
  • Chemical System: Fe-H-Li-O-P
  • Density: 2.658544455464859
  • Atomic Density: 0.09108430499132902
  • Unit Cell Volume: 878.3071903289571
  • Molar Volume: 6.611611913351363
  • Full Formula: Li8 Fe8 P8 H16 O40
  • Reduced Formula: LiFePH2O5
  • Formula Anonymous: ABCD2E5
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -545.36781557
  • Final energy per atom: -6.817097694625
  • 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.