Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-729572

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-729572
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 108
  • Number of elements: 4
  • Element list: ['Cs', 'B', 'O', 'F']
  • Chemical System: B-Cs-F-O
  • Density: 2.6190954769458323
  • Atomic Density: 0.06659011002877209
  • Unit Cell Volume: 1621.862465061788
  • Molar Volume: 9.043596349965435
  • Full Formula: Cs8 B48 O4 F48
  • Reduced Formula: Cs2B12OF12
  • Formula Anonymous: AB2C12D12
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -646.16013872
  • Final energy per atom: -5.982964247407407
  • 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.