Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1214917

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-1214917
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 4
  • Element list: ['Ca', 'Be', 'Si', 'O']
  • Chemical System: Be-Ca-O-Si
  • Density: 2.1813777575888706
  • Atomic Density: 0.06864263295748468
  • Unit Cell Volume: 990.6379908550025
  • Molar Volume: 8.773178563430026
  • Full Formula: Ca4 Be4 Si12 O48
  • Reduced Formula: CaBe(SiO4)3
  • Formula Anonymous: ABC3D12
  • Spacegroup Number: 13
  • Spacegroup Symbol: P12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -447.38718593
  • Final energy per atom: -6.5792233225
  • 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.