Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197950

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-1197950
  • 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: 80
  • Number of elements: 5
  • Element list: ['Rb', 'Mo', 'H', 'C', 'O']
  • Chemical System: C-H-Mo-O-Rb
  • Density: 3.365975989650945
  • Atomic Density: 0.06057240597637088
  • Unit Cell Volume: 1320.733405095511
  • Molar Volume: 9.942053089899083
  • Full Formula: Rb12 Mo8 H4 C4 O52
  • Reduced Formula: Rb3Mo2HCO13
  • Formula Anonymous: ABC2D3E13
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -507.34500731
  • Final energy per atom: -6.3418125913750005
  • 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.