Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-6796

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-6796
  • 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: 76
  • Number of elements: 4
  • Element list: ['Ca', 'Si', 'C', 'O']
  • Chemical System: C-Ca-O-Si
  • Density: 2.9335701550703535
  • Atomic Density: 0.07550324480626179
  • Unit Cell Volume: 1006.5792562294888
  • Molar Volume: 7.976002588302748
  • Full Formula: Ca20 Si8 C4 O44
  • Reduced Formula: Ca5Si2CO11
  • Formula Anonymous: AB2C5D11
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -585.79911768
  • Final energy per atom: -7.707883127368421
  • 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.