Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1205251

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-1205251
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 158
  • Number of elements: 7
  • Element list: ['Si', 'B', 'H', 'C', 'S', 'O', 'F']
  • Chemical System: B-C-F-H-O-S-Si
  • Density: 1.5839987437396499
  • Atomic Density: 0.07733187098763097
  • Unit Cell Volume: 2043.1420833626498
  • Molar Volume: 7.787398239676918
  • Full Formula: Si4 B2 H36 C62 S2 O6 F46
  • Reduced Formula: Si2BH18C31SO3F23
  • Formula Anonymous: ABC2D3E18F23G31
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -981.71361592
  • Final energy per atom: -6.2133773159493675
  • 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.