Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-680054

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-680054
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 112
  • Number of elements: 3
  • Element list: ['Ce', 'B', 'C']
  • Chemical System: B-C-Ce
  • Density: 6.430047110042329
  • Atomic Density: 0.06743777295033505
  • Unit Cell Volume: 1660.7903123147773
  • Molar Volume: 8.929922351432099
  • Full Formula: Ce40 B32 C40
  • Reduced Formula: Ce5B4C5
  • Formula Anonymous: A4B5C5
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -859.97383636
  • Final energy per atom: -7.678337824642857
  • 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.