Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-729152

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-729152
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 172
  • Number of elements: 6
  • Element list: ['Si', 'Mo', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-Mo-N-O-Si
  • Density: 3.161102770463274
  • Atomic Density: 0.08362967005718948
  • Unit Cell Volume: 2056.6863396971335
  • Molar Volume: 7.200961998154251
  • Full Formula: Si2 Mo24 H48 C12 N6 O80
  • Reduced Formula: SiMo12H24C6N3O40
  • Formula Anonymous: AB3C6D12E24F40
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -1220.40496328
  • Final energy per atom: -7.095377693488372
  • 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.