Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1233919

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-1233919
  • 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: 23
  • Number of elements: 4
  • Element list: ['Ca', 'Sc', 'Si', 'O']
  • Chemical System: Ca-O-Sc-Si
  • Density: 3.5201003778232196
  • Atomic Density: 0.08765471463862474
  • Unit Cell Volume: 262.39318780310225
  • Molar Volume: 6.870298745284335
  • Full Formula: Ca1 Sc4 Si4 O14
  • Reduced Formula: CaSc4(Si2O7)2
  • Formula Anonymous: AB4C4D14
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -192.01542814
  • Final energy per atom: -8.348496875652174
  • 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.