Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-780662

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-780662
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 5
  • Element list: ['Li', 'Cr', 'P', 'H', 'O']
  • Chemical System: Cr-H-Li-O-P
  • Density: 2.0794947607405816
  • Atomic Density: 0.08849844540696673
  • Unit Cell Volume: 587.5809429292696
  • Molar Volume: 6.804798358103054
  • Full Formula: Li2 Cr2 P6 H16 O26
  • Reduced Formula: LiCrP3H8O13
  • Formula Anonymous: ABC3D8E13
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -338.2385119
  • Final energy per atom: -6.504586767307692
  • 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.