Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-758945

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-758945
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 4
  • Element list: ['Li', 'Cu', 'H', 'O']
  • Chemical System: Cu-H-Li-O
  • Density: 2.592623635782823
  • Atomic Density: 0.10519920932760778
  • Unit Cell Volume: 836.5081882502882
  • Molar Volume: 5.724511427881607
  • Full Formula: Li40 Cu8 H8 O32
  • Reduced Formula: Li5CuHO4
  • Formula Anonymous: ABC4D5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -447.18385733
  • Final energy per atom: -5.081634742386364
  • 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.