Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227873

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-1227873
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 5
  • Element list: ['Ca', 'Si', 'S', 'O', 'F']
  • Chemical System: Ca-F-O-S-Si
  • Density: 3.0189965766047493
  • Atomic Density: 0.07611482791456077
  • Unit Cell Volume: 551.7978710685018
  • Molar Volume: 7.9119153586734505
  • Full Formula: Ca10 Si3 S3 O24 F2
  • Reduced Formula: Ca10Si3S3(O12F)2
  • Formula Anonymous: A2B3C3D10E24
  • Spacegroup Number: 174
  • Spacegroup Symbol: P-6
  • Crystal System: hexagonal
  • Pointgroup: -6

Thermodynamics:

  • Final energy: -304.1902457
  • Final energy per atom: -7.242624897619048
  • 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.