Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-18027

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-18027
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 2
  • Element list: ['Ba', 'C']
  • Chemical System: Ba-C
  • Density: 3.5474893916705095
  • Atomic Density: 0.09128486724943975
  • Unit Cell Volume: 723.0114036278567
  • Molar Volume: 6.597085520806254
  • Full Formula: Ba6 C60
  • Reduced Formula: BaC10
  • Formula Anonymous: AB10
  • Spacegroup Number: 204
  • Spacegroup Symbol: Im-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -553.94501339
  • Final energy per atom: -8.393106263484848
  • 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.