Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-542567

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-542567
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 5
  • Element list: ['Rb', 'Cd', 'H', 'S', 'O']
  • Chemical System: Cd-H-O-Rb-S
  • Density: 3.5198096402604544
  • Atomic Density: 0.07339594524328895
  • Unit Cell Volume: 817.4838514732008
  • Molar Volume: 8.205004704330914
  • Full Formula: Rb4 Cd6 H12 S6 O32
  • Reduced Formula: Rb2Cd3H6S3O16
  • Formula Anonymous: A2B3C3D6E16
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -337.82197808
  • Final energy per atom: -5.630366301333334
  • 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.