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  1. Third-Parties
  2. MatprojStructure
  3. mp-694972

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-694972
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 94
  • Number of elements: 5
  • Element list: ['Ce', 'Si', 'Br', 'N', 'O']
  • Chemical System: Br-Ce-N-O-Si
  • Density: 5.095120528196038
  • Atomic Density: 0.0672624792343655
  • Unit Cell Volume: 1397.5101879975584
  • Molar Volume: 8.953194750697191
  • Full Formula: Ce20 Si20 Br2 N34 O18
  • Reduced Formula: Ce10Si10BrN17O9
  • Formula Anonymous: AB9C10D10E17
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -808.27431129
  • Final energy per atom: -8.59866288606383
  • 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.