Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1194723

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-1194723
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 90
  • Number of elements: 4
  • Element list: ['Sr', 'C', 'O', 'F']
  • Chemical System: C-F-O-Sr
  • Density: 2.3076163327454573
  • Atomic Density: 0.06645984736840076
  • Unit Cell Volume: 1354.2011238923146
  • Molar Volume: 9.061321983810798
  • Full Formula: Sr6 C24 O24 F36
  • Reduced Formula: SrC4(O2F3)2
  • Formula Anonymous: AB4C4D6
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -607.87266979
  • Final energy per atom: -6.754140775444445
  • 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.