Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-39536

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-39536
  • 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: 17
  • Number of elements: 5
  • Element list: ['Ca', 'C', 'S', 'O', 'F']
  • Chemical System: C-Ca-F-O-S
  • Density: 1.8620850549129255
  • Atomic Density: 0.05636440255556625
  • Unit Cell Volume: 301.6088032378367
  • Molar Volume: 10.684298044431745
  • Full Formula: Ca1 C2 S2 O6 F6
  • Reduced Formula: CaC2S2(OF)6
  • Formula Anonymous: AB2C2D6E6
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -105.82288173
  • Final energy per atom: -6.2248753958823535
  • 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.