Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1222907

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-1222907
  • 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: 72
  • Number of elements: 5
  • Element list: ['Li', 'P', 'H', 'C', 'O']
  • Chemical System: C-H-Li-O-P
  • Density: 0.8289404013663784
  • Atomic Density: 0.08162315102462035
  • Unit Cell Volume: 882.1026767060526
  • Molar Volume: 7.377981227634199
  • Full Formula: Li2 P2 H44 C16 O8
  • Reduced Formula: LiPH22(C2O)4
  • Formula Anonymous: ABC4D8E22
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -378.3537446
  • Final energy per atom: -5.254913119444445
  • 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.