Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1177494

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-1177494
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 6
  • Element list: ['Li', 'Cr', 'Fe', 'Cu', 'P', 'O']
  • Chemical System: Cr-Cu-Fe-Li-O-P
  • Density: 3.3434987696570615
  • Atomic Density: 0.08529843066855151
  • Unit Cell Volume: 468.9418045149043
  • Molar Volume: 7.060083887592892
  • Full Formula: Li4 Cr1 Fe3 Cu2 P6 O24
  • Reduced Formula: Li4CrFe3Cu2(PO4)6
  • Formula Anonymous: AB2C3D4E6F24
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -294.6334021
  • Final energy per atom: -7.3658350525000005
  • 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.