Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-21973

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-21973
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 5
  • Element list: ['Ce', 'Tl', 'Co', 'N', 'O']
  • Chemical System: Ce-Co-N-O-Tl
  • Density: 4.88580059525967
  • Atomic Density: 0.07066789759737113
  • Unit Cell Volume: 1245.2613278716476
  • Molar Volume: 8.521748862985879
  • Full Formula: Ce2 Tl10 Co4 N24 O48
  • Reduced Formula: CeTl5Co2(NO2)12
  • Formula Anonymous: AB2C5D12E24
  • Spacegroup Number: 201
  • Spacegroup Symbol: Pn-31
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -579.47360801
  • Final energy per atom: -6.58492736375
  • 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.