Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1229322

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-1229322
  • 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: 64
  • Number of elements: 6
  • Element list: ['Ba', 'Co', 'H', 'C', 'Cl', 'O']
  • Chemical System: Ba-C-Cl-Co-H-O
  • Density: 2.907074089724201
  • Atomic Density: 0.07042224024338713
  • Unit Cell Volume: 908.8038065646429
  • Molar Volume: 8.551475697431393
  • Full Formula: Ba4 Co4 H8 C12 Cl4 O32
  • Reduced Formula: BaCoH2C3ClO8
  • Formula Anonymous: ABCD2E3F8
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -450.81886772
  • Final energy per atom: -7.044044808125
  • 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.