Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199273

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-1199273
  • 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: 96
  • Number of elements: 6
  • Element list: ['Cs', 'B', 'H', 'C', 'O', 'F']
  • Chemical System: B-C-Cs-F-H-O
  • Density: 2.5361148477831024
  • Atomic Density: 0.06645032879869216
  • Unit Cell Volume: 1444.688111187938
  • Molar Volume: 9.062619958200306
  • Full Formula: Cs6 B6 H6 C18 O6 F54
  • Reduced Formula: CsBHC3OF9
  • Formula Anonymous: ABCDE3F9
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -551.0382626400001
  • Final energy per atom: -5.739981902500001
  • 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.