Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1226982

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-1226982
  • 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: 146
  • Number of elements: 6
  • Element list: ['Fe', 'B', 'H', 'C', 'S', 'N']
  • Chemical System: B-C-Fe-H-N-S
  • Density: 1.107240990072482
  • Atomic Density: 0.10119659349466589
  • Unit Cell Volume: 1442.7363111555303
  • Molar Volume: 5.950932291329974
  • Full Formula: Fe2 B36 H84 C16 S4 N4
  • Reduced Formula: FeB18H42C8(SN)2
  • Formula Anonymous: AB2C2D8E18F42
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -758.7421278200001
  • Final energy per atom: -5.196863889178083
  • 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.