Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1247811

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-1247811
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 94
  • Number of elements: 6
  • Element list: ['B', 'H', 'Pd', 'C', 'S', 'F']
  • Chemical System: B-C-F-H-Pd-S
  • Density: 1.1895014139588966
  • Atomic Density: 0.06369641711231368
  • Unit Cell Volume: 1475.750195403504
  • Molar Volume: 9.454441918422773
  • Full Formula: B4 H48 Pd2 C16 S8 F16
  • Reduced Formula: B2H24PdC8(SF2)4
  • Formula Anonymous: AB2C4D8E8F24
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -446.78434086
  • Final energy per atom: -4.753024902765957
  • 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.