Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-541750

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-541750
  • 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: 40
  • Number of elements: 5
  • Element list: ['Cs', 'S', 'N', 'O', 'F']
  • Chemical System: Cs-F-N-O-S
  • Density: 2.7645640039492245
  • Atomic Density: 0.05318418292092762
  • Unit Cell Volume: 752.1033097278302
  • Molar Volume: 11.323179993107175
  • Full Formula: Cs4 S8 N4 O16 F8
  • Reduced Formula: CsS2N(O2F)2
  • Formula Anonymous: ABC2D2E4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -235.90083511
  • Final energy per atom: -5.89752087775
  • 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.