Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1196668

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-1196668
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 162
  • Number of elements: 6
  • Element list: ['Ce', 'P', 'H', 'C', 'Cl', 'O']
  • Chemical System: C-Ce-Cl-H-O-P
  • Density: 1.391171766708662
  • Atomic Density: 0.09159328154330164
  • Unit Cell Volume: 1768.6886774922775
  • Molar Volume: 6.574871713874531
  • Full Formula: Ce2 P8 H100 C24 Cl6 O22
  • Reduced Formula: CeP4H50C12Cl3O11
  • Formula Anonymous: AB3C4D11E12F50
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -862.32605629
  • Final energy per atom: -5.323000347469136
  • 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.