Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1234956

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-1234956
  • 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: 25
  • Number of elements: 4
  • Element list: ['Ce', 'Mg', 'Zr', 'O']
  • Chemical System: Ce-Mg-O-Zr
  • Density: 5.797364687837274
  • Atomic Density: 0.08242026756912021
  • Unit Cell Volume: 303.323451104235
  • Molar Volume: 7.306626073434723
  • Full Formula: Ce1 Mg1 Zr7 O16
  • Reduced Formula: CeMgZr7O16
  • Formula Anonymous: ABC7D16
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -234.87606934
  • Final energy per atom: -9.3950427736
  • 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.