Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1202779

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-1202779
  • 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: 68
  • Number of elements: 6
  • Element list: ['Rb', 'H', 'Au', 'C', 'S', 'O']
  • Chemical System: Au-C-H-O-Rb-S
  • Density: 2.417202336839707
  • Atomic Density: 0.07466959252451846
  • Unit Cell Volume: 910.6786002303622
  • Molar Volume: 8.065051055451486
  • Full Formula: Rb2 H24 Au2 C8 S8 O24
  • Reduced Formula: RbH12AuC4(SO3)4
  • Formula Anonymous: ABC4D4E12F12
  • Spacegroup Number: 114
  • Spacegroup Symbol: P-42_1c
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -382.23523602
  • Final energy per atom: -5.621106412058824
  • 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.