Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-721697

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-721697
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 5
  • Element list: ['Cs', 'Na', 'H', 'Cl', 'O']
  • Chemical System: Cl-Cs-H-Na-O
  • Density: 2.446326133882797
  • Atomic Density: 0.055026283185293706
  • Unit Cell Volume: 436.15520821537564
  • Molar Volume: 10.94411690450042
  • Full Formula: Cs2 Na4 H8 Cl6 O4
  • Reduced Formula: CsNa2H4Cl3O2
  • Formula Anonymous: AB2C2D3E4
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -105.9411101
  • Final energy per atom: -4.414212920833333
  • 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.