Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-758974

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-758974
  • 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: 122
  • Number of elements: 5
  • Element list: ['Fe', 'B', 'H', 'C', 'S']
  • Chemical System: B-C-Fe-H-S
  • Density: 1.2432698776894944
  • Atomic Density: 0.10311646953318034
  • Unit Cell Volume: 1183.1281710119392
  • Molar Volume: 5.840134740127253
  • Full Formula: Fe2 B36 H64 C16 S4
  • Reduced Formula: FeB18H32(C4S)2
  • Formula Anonymous: AB2C8D18E32
  • Spacegroup Number: 18
  • Spacegroup Symbol: P2_12_12
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -657.0059313099999
  • Final energy per atom: -5.385294518934426
  • 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.